The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC/C=C\\CCCCCC</smiles> is a wax ester obtained by the formal condensation of hexadecen-1-ol with oleic acid. It derives from an oleic acid and a palmitoleyl alcohol.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the hydroxy group of N-benzoyl-L-phenylalaninol. A metabolite found in several Pencillium and Aspergillus species, as well as in plants as a product of endophytic fungi. It has a role as an antineoplastic agent. It is a L-phenylalanine derivative, a member of benzamides and a carboxylic ester. It derives from a N-benzoyl-L-phenylalanine and a N-benzoyl-L-phenylalaninol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate and a member of sulfamic acids.


The molecule <smiles>CCS[C@H]1[C@H]2C(=O)N([C@]3(C[C@@H]3C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](CS1)C(=O)N([C@]4(C[C@@H]4C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C</smiles> is a heterodetic cyclic peptide that is biosynthesised by an engineered strain of Escherichia coli It has a role as an Escherichia coli metabolite. It is a heterodetic cyclic peptide, a dithioacetal and a monohydroxyquinoline.


The molecule <smiles>COC(=O)c1c(oc2cc(O)cc(O)c12)-c1ccc(O)c(O)c1</smiles> <smiles>COC(=O)c1c(oc2cc(O)cc(O)c12)-c1ccc(O)c(O)c1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by hydroxy groups at positions 4 and 6, a 3,4-dihydroxyphenyl group at position 2 and a methoxy carbonyl at position 3. Isolated from  black colored rice bran of Oryza sativa, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite .  It is also related to or classified as carboxylic ester  . It is also related to or classified as polyphenol , 1-benzofurans .


The molecule <smiles>P1(OC=2C(C3=C(C(C)C)C=C(C=C3C(C)C)C(C)C)=CC=4C(C2C5=C(O1)C(C6=C(C(C)C)C=C(C=C6C(C)C)C(C)C)=CC=7C5=CC=CC7)=CC=CC4)(O)=O</smiles> <smiles>P1(OC=2C(C3=C(C(C)C)C=C(C=C3C(C)C)C(C)C)=CC=4C(C2C5=C(O1)C(C6=C(C(C)C)C=C(C=C6C(C)C)C(C)C)=CC=7C5=CC=CC7)=CC=CC4)(O)=O</smiles> is (S)-TRIP. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O</smiles> is a flavin adenine dinucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a FADH2(2-).


The molecule <smiles>O=C(N[C@H](C(=O)CC)[C@H](CC)C)[C@H]1N(NCCC1)C(=O)[C@@H](CC(=O)NO)CCCCC</smiles> <smiles>O=C(N[C@H](C(=O)CC)[C@H](CC)C)[C@H]1N(NCCC1)C(=O)[C@@H](CC(=O)NO)CCCCC</smiles> is Matlystatin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a tripeptide composed of L-phenylalanine, L-alanine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a glycine.


The molecule <smiles>CN(C)C1CSSSC1</smiles> is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has a role as an agrochemical and a nicotinic acetylcholine receptor agonist. It is a nereistoxin analogue insecticide and an organosulfur heterocyclic compound. It is a conjugate base of a thiocyclam(1+). It derives from a hydride of a 1,2,3-trithiane.


The molecule <smiles>OC1=CC(CC([O-])=O)=CC(O)=C1</smiles> <smiles>OC1=CC(CC([O-])=O)=CC(O)=C1</smiles> is A dihydroxy monocarboxylic acid anion that is the conjugate base of (3,5-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is 1-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C1C(=O)NCCCCN)C2=CC(OC)=C(O)C=C2</smiles> <smiles>O1C(C1C(=O)NCCCCN)C2=CC(OC)=C(O)C=C2</smiles> is N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboximidic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1(C)CCc2c(O1)c(C1CC(C)(C)Oc3cc(O)c4c([nH]c5c(O)cccc5c4=O)c13)c(O)c1c2[nH]c2c(O)cccc2c1=O</smiles> <smiles>CC1(C)CCc2c(O1)c(C1CC(C)(C)Oc3cc(O)c4c([nH]c5c(O)cccc5c4=O)c13)c(O)c1c2[nH]c2c(O)cccc2c1=O</smiles> is an alkaloid of the class of acridone derivatives isolated from Oriciopsis glaberrima and has been shown to exhibit radical scavenging and alpha-glucosidase inhibitory activity. It has the role of metabolite . It has the role of radical scavenger . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It is also related to or classified as alkaloid  . It is also related to or classified as polyphenol , ring assembly , cyclic ether , organic heterotetracyclic compound , acridone derivatives .


The molecule <smiles>CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CC[C@H](O6)C7=CC=CC=C7</smiles> is a proanthocyanidin isolated from Dracaena draco. It has a role as a plant metabolite. It is a proanthocyanidin and an aromatic ether.


The molecule <smiles>O(C(=O)C1CC1)C</smiles> <smiles>O(C(=O)C1CC1)C</smiles> is A methyl ester derived from cyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylic acid . It is also related to or classified as methyl ester  . It is also related to or classified as cyclopropanes .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a dipeptide composed of L-isoleucine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-isoleucine and a L-histidine.


The molecule <smiles>CC1=CC(=CC(=C1C2=C(C3=C(C=C2O)OC4=CC(=O)C(=C(C4=N3)C)C5=C(C=C(C=C5C)O)O)C)O)O</smiles> is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional hydroxy substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a polyphenol and a member of resorcinols.


The molecule <smiles>CC(=C)[C@H]1Cc2c(O1)cc(O)c1c2[nH]c2c(O)cccc2c1=O</smiles> <smiles>CC(=C)[C@H]1Cc2c(O1)cc(O)c1c2[nH]c2c(O)cccc2c1=O</smiles> is an alkaloid of the class of acridone derivatives that is 1,11-dihydrofuro[2,3-c]acridin-6(2H)-one substituted by hydroxy groups at positions 5 and 10 and a prop-1-en-2-yl group at position 2. Isolated from Oriciopsis glaberrima, it exhibits radical scavenging and alpha-glucosidase inhibitory activity. It has the role of metabolite . It has the role of radical scavenger . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It is also related to or classified as alkaloid  . It is also related to or classified as polyphenol , cyclic ether , organic heterotetracyclic compound , acridone derivatives .


The molecule <smiles>ClC1=C(OCC(O)CNCCCC)C=C(C=C1)C(O)=O</smiles> <smiles>ClC1=C(OCC(O)CNCCCC)C=C(C=C1)C(O)=O</smiles> is Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as benzoic acids .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)O)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide obtained by oxygenation of the nitrogen at position 1 on the purine fragment of 3',5'-cyclic AMP. It is a N-oxide, a 3',5'-cyclic purine nucleotide and an adenyl ribonucleotide. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>CC/C=C\\C=C\\C=C\\C=C/CCCCCCCC(=O)[O-]</smiles> is a straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11E,13E,15Z)-octadecatetraenoic acid.


The molecule <smiles>CC(C(O)=O)c1ccccc1</smiles> <smiles>CC(C(O)=O)c1ccccc1</smiles> is A 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon. It has the role of human xenobiotic metabolite . Its functional parent is phenylacetic acid . It is also related to or classified as 2-arylpropionic acid  .


The molecule <smiles>CC(=O)NCCCC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(5)-acetylornithine; major species at pH 7.3. It is a tautomer of a N(5)-acetylornithine.


The molecule <smiles>C[C@@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N</smiles> is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-).


The molecule <smiles>CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+]</smiles> is a barbiturate that is the sodium salt of phenobarbital (barbituric acid substituted at C-5 by ethyl and phenyl groups). It is an organic sodium salt and a member of barbiturates. It contains a phenobarbital.


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O</smiles> is Triptogelin C-1. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C[C@@H](C=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)CO</smiles> is a pentacyclic triterpenoid that is lupan-30-al with a hydroxy substituent at position 28 and an oxo group at position 3 (the 20R stereoisomer). Isolated from Acacia mellifera, it exhibits cytotoxicity activity against the NSCLC-N6 cell line, derived from a human non-small-cell bronchopulmonary carcinoma. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol and an aldehyde. It derives from a hydride of a lupane.


The molecule <smiles>C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=C(C=C8)O</smiles> is an alkaloid that is manzamine A with a hydroxy substituent at position 6. Isolated from Haliclona and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines. It derives from a manzamine A.


The molecule <smiles>C[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@H](C)C[C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)C)C</smiles> is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a tetrol and a primary amino compound.


The molecule <smiles>O=C\C(=N\CC(O)=O)\CCCCC=C</smiles> <smiles>O=C\C(=N\CC(O)=O)\CCCCC=C</smiles> is 1,7-octadienoylglycine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(=CC=CC=C1C(=O)OCCCCCCC(C)C)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OCCCCCCC(C)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol. It has the role of human xenobiotic metabolite . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])NC(=O)C)N</smiles> is a member of the class of amino-nitrotoluenes that is 2-amino-6-nitrotoluene bearing an additional acetamido group at position 4. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene, a member of acetamides and an aromatic amide.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> is N-[(4R,7S,8R)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCOC(=O)C1=CC=C(C=C1)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of butamben. It is a conjugate acid of a butamben.


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(=O)c1ccccc1</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(=O)c1ccccc1</smiles> is 2-beta-benzoyloxy Ejpa-2. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C[C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O</smiles> is the conjugate base of D-fuconic acid; major species at pH 7.3. It is a conjugate base of a D-fuconic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 36:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from an octadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid.


The molecule <smiles>CC/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC[C@@H]1[C@](O1)(C)CC</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of juvenile hormone I carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a branched-chain fatty acid anion. It is a conjugate base of a juvenile hormone I acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is 1-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N=C(NC2=O)N</smiles> is dianion of GDP-D-glycero-alpha-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a GDP-D-glycero-alpha-D-manno-heptose.


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O</smiles> is Ejap-2. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>Oc1ccc2oc3cccc(O)c3c(=O)c2c1</smiles> <smiles>Oc1ccc2oc3cccc(O)c3c(=O)c2c1</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as xanthones .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCO)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 5-hydroxypentanoic acid. It derives from a pentanoyl-CoA and a 5-hydroxypentanoic acid. It is a conjugate acid of a 5-hydroxypentanoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 31:0 in which the fatty acyl groups at positions 1 and 2 are specified as pentadecanoyl and hexadecanoyl respectively It has a role as a Papio hamadryas metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from an icosanoic acid.


The molecule <smiles>O=C1C2=C(O)C(O)=C(N)C=3C2=C(C(OC)=CC3O)C(=C1)C</smiles> <smiles>O=C1C2=C(O)C(O)=C(N)C=3C2=C(C(OC)=CC3O)C(=C1)C</smiles> is Paecilomycone C. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .


The molecule <smiles>O=[N+]([O-])NCC(=O)O</smiles> <smiles>O=[N+]([O-])NCC(=O)O</smiles> is Nitraminoacetic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C(=NC(=C1C)C(=O)NC/C=C/C=C)CC(=O)C=2N=C(OC2C)/C=C/C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1C(=NC(=C1C)C(=O)NC/C=C/C=C)CC(=O)C=2N=C(OC2C)/C=C/C3=CC(O)=C(OC)C=C3</smiles> is siphonazole. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)\C=C\c1ccccc1)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)\C=C\c1ccccc1)OC(C)=O</smiles> is Celafolin A-1. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC1=CC(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)C=O)C)OC</smiles> is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by methyl groups at positions 1,6 and 9, chloro group at position 2, hydroxy group at position 3, formyl group at position 4, methoxy group at position 8 and an oxo group at position 11. It is a lichen metabolite isolated from several Psoroma species. It has a role as a lichen metabolite, an apoptosis inducer, an antineoplastic agent and an antimicrobial agent. It is a member of depsidones, an organic heterotricyclic compound, an aldehyde, an organochlorine compound, a member of phenols and an aromatic ether.


The molecule <smiles>CCCCCC1=CC(=C(C(=C1)O)C/C=C(\\C)/CCC=C(C)C)O</smiles> is a member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species. It has a role as an appetite enhancer, a plant metabolite, a cannabinoid receptor agonist, an anti-inflammatory agent, an antibacterial agent, a neuroprotective agent and an antioxidant. It is a phytocannabinoid and a member of resorcinols.


The molecule <smiles>OC(CCCC(=O)O)C</smiles> <smiles>OC(CCCC(=O)O)C</smiles> is A medium-chain fatty acid that is hexanoic acid substituted at position 5 by a hydroxy group. It has the role of human urinary metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of 5-hydroxyhexanoate . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as (omega-1)-hydroxy fatty acid .


The molecule <smiles>CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from equimolar amounts of bedaquiline and fumaric acid. It is used in combination therapy for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It contains a bedaquiline(2+).


The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O</smiles> is a C20-gibberellin. It has a role as a plant metabolite. It is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A19(2-).


The molecule <smiles>OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(O)=O)=C/SC1=CC=C(Br)C=C1</smiles> <smiles>OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(O)=O)=C/SC1=CC=C(Br)C=C1</smiles> is an organosulfur compound that is a di-thiol adduct resulting from the reaction of the mycotoxin patulin with 4-bromothiophenol. Used in research into developing user-friendly and rapid immunoanalytical techniques for the decontamination by patulin in foodstuffs. It has the role of reagent . Its functional parent is patulin .   It is also related to or classified as organobromine compound  . It is also related to or classified as monocarboxylic acid , organosulfur compound .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and furoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of NF-kappaB inhibitor . Its functional parent is 3-furoic acid .    It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , cyclic ether , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CC(=O)OC[C@@]12[C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]1CC([C@H]([C@@H]2O)O)(C)C)C)O</smiles> is a triterpenoid saponin that is barringtogenol C which is acetylated at position 28 and attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is an acetate ester, a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin and a triol. It derives from a barringtogenol C. It derives from a hydride of an oleanane.


The molecule <smiles>C(CO)N(CC(=O)O)CC(=O)O</smiles> is an amino dicarboxylic acid that is glycine in which both hydrogens attached to the nitrogen is substituted by a carboxymethyl group and a 2-hydroxyethyl group. It has a role as a chelator. It is an amino dicarboxylic acid and a glycine derivative. It derives from an iminodiacetic acid, a propionic acid and an ethanolamine.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the 4-amino group of GDP-4-amino-4,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose.


The molecule <smiles>C1=CC(=CC=C1[C@@H](C(=O)O)O)O</smiles> is a 4-hydroxymandelic acid that has S-configuration. It is a (2S)-2-hydroxy monocarboxylic acid and a 4-hydroxymandelic acid. It is a conjugate acid of a (S)-4-hydroxymandelate. It is an enantiomer of a (R)-4-hydroxymandelic acid.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a cinnamate ester, a member of phenols and an aromatic ether. It derives from a ferulic acid.


The molecule <smiles>[H][C@]12[C@@H](OC(C)=O)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(C)=O)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy groups at positions 1 and 8 and furoyloxy groups at positions 6 and 9 (the 1beta,8beta,6alpha,9alpha stereoisomer).  Isolated from Celastrus orbiculatus and exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of NF-kappaB inhibitor . Its functional parent is 3-furoic acid .    It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , cyclic ether , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)/C=C/C(=O)O)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is an O-acyl carbohydrate that is trans-4-coumaric acid attached to a 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It is a monosaccharide derivative, an acetate ester and an O-acyl carbohydrate. It derives from a trans-4-coumaric acid.


The molecule <smiles>CC(=O)N[C@@H](CCCCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O)C(=O)OC</smiles> is a organic phosphoramidate that is guanosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the side chain amino group of N(alpha)-acetyl-L-lysine methyl ester. It is a L-lysine derivative, an organic phosphoramidate, a member of acetamides and a methyl ester. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-).


The molecule <smiles>CC1=C(C=C(C=C1)NC2=NC3=CC=CC=C3C(=N2)N)Cl</smiles> is a member of the class of quinazolines that is quinazoline-2,4-diamine in which one of the hydrogens attached to the amino group at position 2 is replaced by a 3-chloro-4-methylphenyl group. It has been found to stimulate the immune defences of the nematode Caenorhabditis elegans, so affording protection from bacterial infection. It has a role as an immunomodulator. It is a member of quinazolines, a primary amino compound, a secondary amino compound, a substituted aniline and a member of monochlorobenzenes.


The molecule <smiles>C[C@]12CC=C3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)([C@@H](CC(=O)C3(C)C)O)C</smiles> is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a tertiary alcohol, a carbopolycyclic compound, a beta-diketone, a methyl ester and a tertiary alpha-hydroxy ketone.


The molecule <smiles>O=C1C=CC[C@@H](C1)[C@H](O)[C@H]2CC(=C(C(=O)O)[C@@H]([C@@H](O)CCCCCC)[C@@H](C3=C(C2)C(=O)OC3=O)O)C(=O)O</smiles> <smiles>O=C1C=CC[C@@H](C1)[C@H](O)[C@H]2CC(=C(C(=O)O)[C@@H]([C@@H](O)CCCCCC)[C@@H](C3=C(C2)C(=O)OC3=O)O)C(=O)O</smiles> is Rubratoxin acid A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1, benzoyloxy group at position 9 and furoyloxy groups at positions 2 and 6 (the 1beta,9alpha,2beta,6alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor . Its functional parent is 3-furoic acid .     It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , cyclic ether , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a dipeptide formed from L-phenylalanine and L-valine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-valine.


The molecule <smiles>CCCCCC(O)=O</smiles> <smiles>CCCCCC(O)=O</smiles> is A C6, straight-chain saturated fatty acid. It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of hexanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CC(=CCC/C(=C\\CO)/C)C</smiles> is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and a fragrance.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#9-CoA; major species at pH 7.3. It is a conjugate base of an oscr#9-CoA.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at positions 1 and 2, a benzoyloxy group at position 9 and furoyloxy groups at position 6 (the 1beta,2beta,9alpha,6alpha). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor . Its functional parent is 3-furoic acid .     It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , cyclic ether , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>O=C\C(=N\CC(O)=O)\CCC/C=C/C</smiles> <smiles>O=C\C(=N\CC(O)=O)\CCC/C=C/C</smiles> is 1,6-octadienoylglycine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]1(C=CC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C)O</smiles> is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a benzoate ester, a butenolide, a pyridine alkaloid and a member of octahydronaphthalenes.


The molecule <smiles>C1C[C@@H]([C@H](C[C@H]1N2CCN3C(=NN=C3C(F)(F)F)C2)N)C4=CC(=C(C=C4F)F)F</smiles> is a triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a triazolopyrazine and an organofluorine compound. It derives from a sitagliptin.


The molecule <smiles>CC(C=1C=CC=C(C1)O)C(O)=O</smiles> <smiles>CC(C=1C=CC=C(C1)O)C(O)=O</smiles> is A 2-arylpropionic acid that is 2-phenylpropionic acid carrying a hydroxy substituent at position 3 on the benzene ring. Its functional parent is hydratropic acid . It is also related to or classified as 2-arylpropionic acid  . It is also related to or classified as phenols  .


The molecule <smiles>C(CCCC(=O)[O-])CCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It is a suberate and a saturated dicarboxylic acid dianion(2-). It is a conjugate base of a suberic acid.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has a role as an epitope.


The molecule <smiles>CCC(C)(C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)O)C4=CN(C5=CC=CC=C54)C(C)(C)CC)O</smiles> is a member of the class of dihydroxy-1,4-benzoquinones that is asterriquinone in which the double bonds in both of the N-(3-methylbut-1-en-3-yl) groups have been reduced to single bonds. It is a member of asterriquinones and a member of dihydroxy-1,4-benzoquinones.


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a tetrapeptide composed of L-glutamic acid, L-aspartic acid and two L-glutamine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-aspartic acid and a L-glutamine.


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1 and furoyloxy groups at positions 6 and 9 (the 1beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of NF-kappaB inhibitor . Its functional parent is 3-furoic acid .    It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , cyclic ether , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprised of six thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.


The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCC</smiles> <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCC</smiles> is N-decanoyl-3-ketodihydrosphingosine. Its functional parent is decanoate . It is also related to or classified as N-acyl-3-ketodihydrosphingosine  .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)O)C=C</smiles> is the 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid.


The molecule <smiles>C([C@@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O</smiles> is a ribulose 5-phosphate. It has a role as an Escherichia coli metabolite. It derives from a L-ribulose. It is a conjugate acid of a L-ribulose 5-phosphate(2-).


The molecule <smiles>Cl.Cl.CCN(CCCl)CCCNC1=C2N=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2</smiles> <smiles>Cl.Cl.CCN(CCCl)CCCNC1=C2N=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2</smiles> is the dihydrochloride salt of ICR 340. It has the role of mutagen . It has the role of carcinogenic agent . It is also related to or classified as hydrochloride .


The molecule <smiles>C1=CC(=C(C=C1CC=O)O)O</smiles> is a phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of catechols, an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy groups at positions 1 and 2 and benzoyloxy groups at positions 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor .     It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , cyclic ether , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>O1C(C1C(O)=O)C2=CC(OC)=C(O)C(OC)=C2</smiles> <smiles>O1C(C1C(O)=O)C2=CC(OC)=C(O)C(OC)=C2</smiles> is 3-(4-hydroxy-3,5-dimethoxyphenyl)oxirane-2-carboxylic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C([C@H](C=O)O)[C@@H](C(=O)[O-])[NH3+]</smiles> is the L-alpha-amino acid zwitterion formed from L-4-hydroxyglutamic semialdehyde by transfer of a proton from the carboxy to the amine group; it is the principal microspecies at pH 7.3. It is a tautomer of a L-4-hydroxyglutamic semialdehyde.


The molecule <smiles>[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O</smiles> <smiles>[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O</smiles> is A phorbol ester that consists of 4-deoxyphorbol bearing O-acetyl and O-[13-(2Z,4E,6E)-deca-2,4,6-trienoyl] substituents at position 12 and 13 respectively. It is also related to or classified as phorbol ester .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)N)O)[NH3+])O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)C[NH3+])O)[NH3+])[NH3+]</smiles> is an organic cation obtained by protonation of the five amino groups of nebramycin 5'. It is an ammonium ion derivative and an organic cation. It derives from a tobramycin(5+). It is a conjugate acid of a nebramycin 5'.


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4C(=O)O)C)C</smiles> is a 3-oxo steroid, the structure of which is that of zymosterol, carboxy-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It derives from a zymosterol. It is a conjugate acid of a 3-dehydro-4-carboxyzymosterol(1-).


The molecule <smiles>CC(C)(C)CN1C=CC(=C1C=O)C(C(CO)O)O</smiles> is a pyrrole having neopentyl-, formyl- and 1,2,3-trihydroxypropyl groups at positions 1-, 2- and 3- respectively. It is a member of pyrroles and a triol.


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O)O</smiles> is a monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has a role as a plant metabolite. It is a pentahydroxyflavone and a monomethoxyflavone. It derives from a myricetin.


The molecule <smiles>S1[C@]2(NC(=O)[C@](SC)(CC3=CC=CC=C3)NC2=O)CC=4[C@H]1[C@@H](O)C=CC4</smiles> <smiles>S1[C@]2(NC(=O)[C@](SC)(CC3=CC=CC=C3)NC2=O)CC=4[C@H]1[C@@H](O)C=CC4</smiles> is Eutypellazine N. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Oc1cc(O)c2c(c1)oc1-c3ccc(O)c(O)c3COc1c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)oc1-c3ccc(O)c(O)c3COc1c2=O</smiles> is A homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. It has the role of anti-HBV agent . It has the role of plant metabolite . It is also related to or classified as polyphenol , organic heterotetracyclic compound , hydroxy homoflavonoid .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> is 1-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C#CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a but-3-yn-1-yl group. It derives from a but-3-yn-1-ol.


The molecule <smiles>C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C</smiles> is an artemisinin derivative that is the hemisuccinate ester of the lactol resulting from the reduction of the lactone carbonyl group of artemisinin. It is used, generally as the sodium salt, for the treatment of malaria. It has a role as an antimalarial. It is an artemisinin derivative, a sesquiterpenoid, a dicarboxylic acid monoester, a cyclic acetal, a semisynthetic derivative and a hemisuccinate.


The molecule <smiles>CN1C=C(N=C1)C[C@@H](C(=O)O)N</smiles> is a L-histidine derivative in which the methyl group is at N(tele)-position. It has a role as a human metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>C([C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O)O</smiles> is a ribitol phosphate that is D-ribitol carrying a single monophosphate substituent at position 1. It is a ribitol phosphate and an alditol 1-phosphate. It derives from a ribitol. It is a conjugate acid of a D-ribitol 1-phosphate(2-).


The molecule <smiles>C[C@H](O)CC(C)(C)O</smiles> <smiles>C[C@H](O)CC(C)(C)O</smiles> is A glycol that is the (S)-enantiomer of 2-methylpentane-2,4-diol. It has the role of epitope . It is also related to or classified as glycol  .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O</smiles> is a D-fucopyranose having alpha-configuration at its anomeric centre. It has a role as an allergen. It is an enantiomer of an alpha-L-fucose.


The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has a role as a human metabolite.


The molecule <smiles>CNC(C(C)C)C(O)=O</smiles> <smiles>CNC(C(C)C)C(O)=O</smiles> is an N-methylamino acid that is the N-methyl derivative of valine. It is also related to or classified as N-methyl-amino acid , valine derivative .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)c1ccccc1NCc1ccc(C)cc1</smiles> <smiles>COC(=O)c1ccccc1NCc1ccc(C)cc1</smiles> is A benzoate ester obtained by the fromal condensation of the carboxy group of onosmin A with methanol. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has the role of metabolite . It has the role of lipoxygenase inhibitor . Its functional parent is onosmin A . It is also related to or classified as benzoate ester , secondary amino compound .


The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)[O-])/C)O)(C)C</smiles> is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid. It is a conjugate base of a (S)-2-trans-abscisic acid. It is an enantiomer of a (R)-2-trans-abscisate.


The molecule <smiles>OC(CCCC(=O)[O-])C</smiles> <smiles>OC(CCCC(=O)[O-])C</smiles> is an (omega-1)-hydroxy fatty acid that is the conjugate base of 5-hydroxyhexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as (omega-1)-hydroxy fatty acid anion  . It is also related to or classified as hydroxy saturated fatty acid anion .


The molecule <smiles>C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O</smiles> is a phosphoshikimic acid and a polyunsaturated dicarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate.


The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)O)C(=O)OC</smiles> is a member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has a role as a bacterial metabolite. It is an enol ether, an enone, a triol, a polyphenol, a methyl ester, a tetracenomycin and a tertiary alpha-hydroxy ketone.


The molecule <smiles>Cc1ccc(CNc2ccccc2C(O)=O)cc1</smiles> <smiles>Cc1ccc(CNc2ccccc2C(O)=O)cc1</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens of the amino group is replaced by a 4-methylbenzyl group. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has the role of lipoxygenase inhibitor . It has the role of plant metabolite . Its functional parent is anthranilic acid . It is also related to or classified as aminobenzoic acid , secondary amino compound .


The molecule <smiles>[H][C@]12CC=CCO[C@]1([H])[C@@H](O)[C@]1([H])O[C@H](CC(O)=O)[C@H](C[C@@]1([H])O2)OCOC</smiles> <smiles>[H][C@]12CC=CCO[C@]1([H])[C@@H](O)[C@]1([H])O[C@H](CC(O)=O)[C@H](C[C@@]1([H])O2)OCOC</smiles> is an organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents. It has the role of hapten . It is also related to or classified as organic heterotricyclic compound , polycyclic ether .


The molecule <smiles>C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O</smiles> <smiles>C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O</smiles> is A C50 carotenoid that is a red-coloured pigment found in several Halobacterium and Haloarcula species. It has the role of biological pigment . It has the role of bacterial metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as tetrol , C50 carotenoid .


The molecule <smiles>C(CC(=O)N)CC(=O)O</smiles> is a dicarboxylic acid monoamide that is formally derived from glutaric acid by conversion of one of the two carboxylic acid groups to the corresponding amide. It derives from a glutaric acid. It is a conjugate acid of a glutaramate.


The molecule <smiles>C\\1=C(C(=O)O/C1=C\\C(=O)O)Cl</smiles> is the trans-isomer of 2-chloro-4-carboxymethylenebut-2-en-1,4-olide. It is a 2-chloro-4-carboxymethylenebut-2-en-1,4-olide and a chlorodienelactone. It derives from a trans-4-carboxymethylenebut-2-en-4-olide. It is a conjugate acid of a trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-).


The molecule <smiles>COC(=O)C(\CC([O-])=O)=C\C([O-])=O</smiles> <smiles>COC(=O)C(\CC([O-])=O)=C\C([O-])=O</smiles> is dianion of (2E)-3-(methoxycarbonyl)pent-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>COC1=CC=CC2=C1N3C[C@]4(C[C@H]5[C@]3([C@]26CCN7[C@H]6[C@@]8(C5)CCO[C@H]8CC7)O)CN9CC[C@@]12[C@@H]9[C@@]3([C@H]4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC</smiles> is an indole alkaloid fundamental parent, an alkaloid ester, a vinca alkaloid, a hemiaminal, a methyl ester and a spiro compound.


The molecule <smiles>CC1=CCC(CC1=O)C(=C)C</smiles> is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical anti-fungal agent.


The molecule <smiles>O1C2C(OC(=O)C)(C3C(C(O)C2O)(C(=O)C(OC(=O)C)C=4C(O)(O)C(O)(C3OC(=O)C5=CC=CC=C5)CC(OC(=O)C(O)C(NC(=O)C6=CC=CC=C6)C7=CC=C(O)C=C7)C4C)C)C1</smiles> <smiles>O1C2C(OC(=O)C)(C3C(C(O)C2O)(C(=O)C(OC(=O)C)C=4C(O)(O)C(O)(C3OC(=O)C5=CC=CC=C5)CC(OC(=O)C(O)C(NC(=O)C6=CC=CC=C6)C7=CC=C(O)C=C7)C4C)C)C1</smiles> is 6a, 3'-p-Dihydroxypaclitaxel. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O</smiles> is 3-keto-beta-D-galactose. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as ketohexose  .


The molecule <smiles>C1CN(CC2=C1N=CN2)C3=NC=NC4=C3C(=CN4)Cl</smiles> is an imidazopyridine that is 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine in which the amino hydrogen is replaced by a 5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl group. A potent inhibitor of AKT1 kinase. It has a role as an AKT1 kinase inhibitor. It is a pyrrolopyrimidine, an imidazopyridine, an organochlorine compound, a tertiary amino compound and an aromatic amine.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c3CCCC(C)(C)c3ccc2C1=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c3CCCC(C)(C)c3ccc2C1=O</smiles> is A diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has the role of metabolite . It has the role of platelet aggregation inhibitor . Its functional parent is oleic acid . It is also related to or classified as diterpenoid  .  It is also related to or classified as fatty acid ester  . It is also related to or classified as p-quinones , carbotricyclic compound .


The molecule <smiles>C[C@]12CC[C@@H]([C@]3([C@@H]1[C@@H](C=C4C2CCC5(C4OCC5N(C)C)C)OC3=O)C)O</smiles> is a diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has a role as a metabolite. It is a diterpene lactone, a pimarane diterpenoid, a tertiary amino compound and a diterpene alkaloid.


The molecule <smiles>C1[C@H]([C@@H](C(=O)C=C1C(=O)[O-])O)[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid.


The molecule <smiles>C(CC=1C(=C(C(=CC1C)C)C)C)C(C)C</smiles> <smiles>C(CC=1C(=C(C(=CC1C)C)C)C)C(C)C</smiles> is an alkylbenzene that is 1-isopentylbenzene carrying four additional methyl substituents at position 2, 3, 4 and 6. It is also related to or classified as alkylbenzene  .


The molecule <smiles>C1COCCN1C2C(C(CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\\CCC(=O)O</smiles> is a member of the class of cyclopentanones that is (4Z)-7-(3-oxocyclopentyl)hept-4-enoic acid in which the cyclopentenone ring is substituted at positions 2 and 5 by morpholin-4-yl and (1,1'-biphenyl-4-yl)methoxy groups respectively. It is a member of morpholines, a member of cyclopentanones, a member of biphenyls, an ether, an oxo monocarboxylic acid and an olefinic compound.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)C)O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of N-acetyl-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C(=N)N</smiles> is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxamidine substituent at the 7 position. It is a pyrrolopyrimidine and a carboxamidine. It derives from a 7-carboxy-7-deazaguanine. It is a conjugate base of a 7-formamidino-7-deazaguanine(1+).


The molecule <smiles>CC1[C@@H](C(C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=NC=CC(=C2O)OC)CC3=CC=CC=C3)OC(=O)C(C)C</smiles> is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c(ccc3c(C)cccc23)C1=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c(ccc3c(C)cccc23)C1=O</smiles> is A diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has the role of metabolite . It has the role of platelet aggregation inhibitor . Its functional parent is oleic acid . It is also related to or classified as diterpenoid  .   It is also related to or classified as fatty acid ester  . It is also related to or classified as p-quinones , phenanthrenes .


The molecule <smiles>CCC1=C(SC(=N1)NCC)C(=O)NC(C#N)C2=CC=CS2</smiles> is a member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of amino(2-thienyl)acetonitrile. It is an aromatic amide, an aromatic amine, a secondary amino compound, a member of 1,3-thiazoles, a member of thiophenes and a nitrile.


The molecule <smiles>S(CC[C@H](N)C(OCC)=O)C</smiles> <smiles>S(CC[C@H](N)C(OCC)=O)C</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with ethanol. It has the role of potassium channel blocker . It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as L-methionine derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)N</smiles> is an amino alcohol that is 2-amino-propane-1-ol in which one of the hydroxyl hydrogens is replaced by a hexedecyl group (the S-enantiomer). It is an amino alcohol and an ether.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N</smiles> is a 2',3'-cyclic purine nucleotide that is GMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a 2',3'-cyclic purine nucleotide, a guanyl ribonucleotide and a guanosine bisphosphate. It derives from a 2',3'-cyclic GMP.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)CO[C@@]3([H])O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C(O)=O)C3(C)C)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)CO[C@@]3([H])O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C(O)=O)C3(C)C)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is the tetrasaccharide derivative of oleanolic acid. Isolated from the roots of Pulsatilla chinensis, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is oleanolic acid . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , tetrasaccharide derivative .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)C=O</smiles> is a dicarboxylic acid monoamide obtained by the formal condensation of amino group of L-glutamic 5-semialdehyde with one of the carboxy groups of succinic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoamide and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde and a succinic acid. It is a conjugate acid of a N-succinyl-L-glutamic 5-semialdehyde(2-).


The molecule <smiles>COC1=CC2=C(C=C1)NC=C2C[C@H](C(=O)[O-])[NH3+]</smiles> is a zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-D-tryptophan; major species at pH 7.3.


The molecule <smiles>OC1OCC=C2OC(=O)C=C12</smiles> <smiles>OC1OCC=C2OC(=O)C=C12</smiles> is A furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. It has the role of mutagen . It has the role of mycotoxin . It has the role of antimicrobial agent . It has the role of carcinogenic agent . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It is also related to or classified as gamma-lactone  . It is also related to or classified as lactol  . It is also related to or classified as furopyran .


The molecule <smiles>CC(=O)NC(CCP(C)(O)=O)C(O)=O</smiles> <smiles>CC(=O)NC(CCP(C)(O)=O)C(O)=O</smiles> is N-acetylphosphinothricin. Its functional parent is glufosinate . It is a conjugate acid of N-acetylphosphinothricin(2-) . It is also related to or classified as acetamides , phosphinic acids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxylignoceric acid, obtained by deprotonation of the carboxy group. It is a very long-chain fatty acid anion and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxylignoceric acid.


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C</smiles> is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and by hydroxy groups at positions 1 and 11alpha. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a diol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2O[C@](C)(O[C@@]12C(C)=O)c1ccccc1</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2O[C@](C)(O[C@@]12C(C)=O)c1ccccc1</smiles> is algestone acetophenide. It has the role of anti-inflammatory drug . It has the role of synthetic oral contraceptive . It is also related to or classified as 16alpha,17alpha-dihydroxyprogesterone acetophenide  .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)C</smiles> is Rubrumline O. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@@H](CC)OC(C)=O</smiles> <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@@H](CC)OC(C)=O</smiles> is ochrocarpin G. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as furanocoumarin .


The molecule <smiles>CN1CCC[C@@H]1C2=CNC(=O)C=C2</smiles> is a 6-hydroxynicotine. It derives from a (R)-nicotine. It is a conjugate base of a (R)-6-hydroxynicotinium. It is an enantiomer of a (S)-6-hydroxynicotine.


The molecule <smiles>C/C/1=C\\C[C@@H]([C@H]2C[C@@H](CC[C@@H]1O)C(=O)O2)C(=C)C</smiles> is a sesquiterpene lactone with formula C15H22O3 that is isolated from Viola yedoensis and Aristolochia versicolor. It has a role as a plant metabolite. It is a sesquiterpene lactone, a secondary alcohol, an olefinic compound, an oxabicycloalkane and a germacrane sesquiterpenoid.


The molecule <smiles>C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)OC)OC</smiles> is a lignan that is 2,3-diemthylbutane substituted by a 3,4,5-trimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a member of methoxybenzenes.


The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)O)O</smiles> is an aryl sulfate that is the 3-hydroxy derivative of paracetamol sulfate. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a member of phenols. It derives from a paracetamol sulfate. It is a conjugate acid of a 4-(acetylamino)-3-hydroxyphenyl sulfate.


The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+]</smiles> is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate. Used as a substitute for Light green SF yellowish in Masson's trichrome, although it is prone to fade. Previously used as a food dye but is now no longer approved. It has a role as a fluorochrome, a food colouring and a histological dye. It contains a Guinee green B(1-).


The molecule <smiles>S1C(C1)CCC#N</smiles> <smiles>S1C(C1)CCC#N</smiles> is Thiiranepropanenitrile. It is also related to or classified as saturated organic heteromonocyclic parent , organosulfur heterocyclic compound .


The molecule <smiles>N([C@@H](CCP(=O)(C)O)C(O)=O)C(C)=O</smiles> <smiles>N([C@@H](CCP(=O)(C)O)C(O)=O)C(C)=O</smiles> is an N-acetyl-L-amino acid derived from L-phosphinothricin. It is a conjugate acid of N-acetyl-L-phosphinothricin(2-) .  It is also related to or classified as N-acetylphosphinothricin  . It is also related to or classified as N-acetyl-L-amino acid .


The molecule <smiles>C=C=CC(CCCNC(=N)N)N</smiles> is a member of the class of guanidines that is agmatine in which one of the methylene hydrogens adjacent to the primary amino group has been replaced by an allenyl group. It has a role as a Brassica napus metabolite and an EC 4.1.1.19 (arginine decarboxylase) inhibitor. It is a member of guanidines, a primary amino compound and a member of allenes. It derives from an agmatine.


The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@H](CC)OC(C)=O</smiles> <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@H](CC)OC(C)=O</smiles> is ochrocarpin F. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as furanocoumarin .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C</smiles> is the trans,trans-stereoisomer of farnesyl diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans-farnesyl diphosphate(3-).


The molecule <smiles>CNC(=O)Oc1cccc2ccccc12</smiles> <smiles>CNC(=O)Oc1cccc2ccccc12</smiles> is A carbamate ester obtained by the formal condensation of  1-naphthol with methylcarbamic acid. It has the role of acaricide . It has the role of agrochemical . It has the role of plant growth retardant . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 1-naphthol . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester , naphthalenes .


The molecule <smiles>C/C=C/1\\C(=O)C(=C(O1)C)O</smiles> is a member of the class of furans that is (2E)-2-ethylidenefuran-3(2H)-one carrying additional hydroxy and methyl substituents at positions 4 and 5 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol, an enone and a member of furans.


The molecule <smiles>C1=CC=C(C=C1)NC2=CC=CC=C2</smiles> is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. It has a role as a carotogenesis inhibitor, an antioxidant, an EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor and an antifungal agrochemical. It is an aromatic amine, a secondary amino compound and a bridged diphenyl fungicide.


The molecule <smiles>C1(=CC=CC=C1C(=O)OC(C)C)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OC(C)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isopropanol. It has the role of anti-estrogen . It has the role of human xenobiotic metabolite . Its functional parent is propan-2-ol .  It is also related to or classified as isopropyl ester  . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)C(=O)[O-]</smiles> is a phthalate that is the conjugate base of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalic acid. It is a conjugate acid of a phthalate(2-).


The molecule <smiles>CC(C)C(=O)c1c(O)c2CC(Oc2c2c(cc(=O)oc12)-c1ccccc1)C(C)(C)O</smiles> <smiles>CC(C)C(=O)c1c(O)c2CC(Oc2c2c(cc(=O)oc12)-c1ccccc1)C(C)(C)O</smiles> is A furanocoumarin that is 2,3-dihydro-7H-furo[2,3-f]chromen-7-one substituted by a hydroxy group at position 4, a 2-hydroxypropan-2-yl group at position 2, a 2-methylpropanoyl group at position 5 and a phenyl group at position 9. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin .


The molecule <smiles>COC1=CC(=C(C=C1)N)[N+](=O)[O-]</smiles> is a substituted aniline that is 3-nitroanisole in which the hydrogen para to the methoxy group is replaced by an amino group. It is a member of 3-nitroanisoles and a substituted aniline.


The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=C5)[O-])O)C)O)O</smiles> is conjugate base of digoxigenin; major species at pH 7.3. It is a 12beta-hydroxy steroid, a 14beta-hydroxy steroid, a 3beta-hydroxy steroid and a 3beta-sterol. It is a conjugate base of a digoxigenin.


The molecule <smiles>CN(N=O)C(=O)OC1=CC=CC2=CC=CC=C12</smiles> <smiles>CN(N=O)C(=O)OC1=CC=CC2=CC=CC=C12</smiles> is A nitroso compound that is carbaryl in which the amino hydrogen is substituted by a nitroso group. It has the role of mutagen . It has the role of carcinogenic agent . Its functional parent is carbaryl . It is also related to or classified as carbamate ester , naphthalenes , nitroso compound .


The molecule <smiles>C(=N)C(=O)O</smiles> is a dehydroamino acid derived from glycine. It has a role as an Escherichia coli metabolite. It is a dehydroamino acid and an imine. It is a conjugate acid of a dehydroglycinate. It is a tautomer of a dehydroglycine zwitterion.


The molecule <smiles>C(=O)([O-])P(=O)(O)[O-]</smiles> is a organophosphonate oxoanion obtained by deprotonation of the carboxy and one of the ohopsphonate OH groups of phosphonoformic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphonate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a phosphonoformic acid. It is a conjugate acid of a phosphonatoformate.


The molecule <smiles>C1(=CC=CC=C1C(=O)OCCCCCCCC(C)C)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OCCCCCCCC(C)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isodecanol. It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>N([C@@H](CCP(=O)(C)[O-])C([O-])=O)C(C)=O</smiles> <smiles>N([C@@H](CCP(=O)(C)[O-])C([O-])=O)C(C)=O</smiles> is an N-acetylphosphinatothricinate(2-) obtained by deprotonation of carboxylic acid and phosphinate functions of N-acetyl-L-phosphinothricin; major species at pH 7.3. It is also related to or classified as N-acetylphosphinothricin(2-)  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> is 2-[[(4R,7R,8S)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@]12[C@@](NC)(C[C@]3(C1(C)C)C=4C(NC3=O)=C(C=CC4)C(=O)C5OC5(C)C)CN6[C@@](C2)(C[C@H](OC(=O)[C@@H](N(C)C)C(C)C)C[C@@H]6C)[H]</smiles> <smiles>O[C@]12[C@@](NC)(C[C@]3(C1(C)C)C=4C(NC3=O)=C(C=CC4)C(=O)C5OC5(C)C)CN6[C@@](C2)(C[C@H](OC(=O)[C@@H](N(C)C)C(C)C)C[C@@H]6C)[H]</smiles> is citrinadin A. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)OC)-c1ccccc1</smiles> <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)OC)-c1ccccc1</smiles> is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-methoxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as phenols  . It is also related to or classified as furanocoumarin .


The molecule <smiles>C1C(C(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O</smiles> is a hydroxyisoflavanone that is dihydrogenistein in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a beta-D-glucoside, a hydroxyisoflavanone and a monosaccharide derivative. It derives from a dihydrogenistein.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucopyranoside. It derives from an alpha-L-fucose and a beta-D-glucose.


The molecule <smiles>CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.Br</smiles> is a hydrate that is the trihydrate form of scopolamine hydrobromide. It has a role as a mydriatic agent, a muscarinic antagonist, an anaesthesia adjuvant, an antispasmodic drug and an antiemetic. It contains a scopolamine hydrobromide (anhydrous).


The molecule <smiles>O=C\C(=N\CC(O)=O)\CC/C=C/CC</smiles> <smiles>O=C\C(=N\CC(O)=O)\CC/C=C/CC</smiles> is 1,5-octadienoylglycine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1(C=C(C=C(C1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)/C=C/C(=O)[O-])OC</smiles> <smiles>C=1(C=C(C=C(C1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)/C=C/C(=O)[O-])OC</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-sinapic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12</smiles> <smiles>[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12</smiles> is the hydrochloride salt of chlorpromazine. It has the role of anticoronaviral agent . It has the role of phenothiazine antipsychotic drug . It is also related to or classified as hydrochloride , phenothiazines .


The molecule <smiles>C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C([O-])=O)I)I)I)C([O-])=O)I</smiles> <smiles>C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C([O-])=O)I)I)I)C([O-])=O)I</smiles> is A dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  .      It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , 20-hydroxy steroid , disaccharide derivative , ginsenoside .


The molecule <smiles>[O-]C(C[C@H](C([H])=O)O)=O</smiles> <smiles>[O-]C(C[C@H](C([H])=O)O)=O</smiles> is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxy-4-oxobutanoic acid. It is also related to or classified as oxo monocarboxylic acid anion , aldehydic acid anion .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C</smiles> is protostane. It is also related to or classified as triterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>CC([C@@H]1CC[C@]2([C@]1(CCC(C)=CCCC(C)=CCCC(C=C2)=C)[H])C)C</smiles> <smiles>CC([C@@H]1CC[C@]2([C@]1(CCC(C)=CCCC(C)=CCCC(C=C2)=C)[H])C)C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as bicyclic compound , polycyclic olefin .


The molecule <smiles>CC(C)[C@H]1CC[C@]2(C1=CC3[C@]4([C@H](CCC=C4C)C)CC[C@H](C)[C@@]3([H])C2)C</smiles> <smiles>CC(C)[C@H]1CC[C@]2(C1=CC3[C@]4([C@H](CCC=C4C)C)CC[C@H](C)[C@@]3([H])C2)C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as organic tetracyclic compound , polycyclic olefin .


The molecule <smiles>OC(=O)C\N=C(\NC(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C#N</smiles> <smiles>OC(=O)C\N=C(\NC(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C#N</smiles> is A trisubstituted guanidine, carrying 4-cyanophenyl, diphenylmethyl and carboxymethyl substituents, which is known to act as a highly potent sweetening agent. It has the role of sweetening agent . It has the role of epitope . It is also related to or classified as glycine derivative , guanidines .


The molecule <smiles>[H][C@@]12\C=C\C(=C)CCC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)C</smiles> <smiles>[H][C@@]12\C=C\C(=C)CCC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)C</smiles> is A sesterterpene that is produced by the fungal chimeric terpene synthase, PTTS036. It has the role of fungal metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>[H]C(C)=NN</smiles> <smiles>[H]C(C)=NN</smiles> is acetaldehyde hydrazone. Its functional parent is acetaldehyde . It is also related to or classified as hydrazone  .


The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H](C([C@H](O3)C)=O)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H](C([C@H](O3)C)=O)O)O)(=O)[O-])(=O)[O-]</smiles> is A CDP-4-dehydro-6-deoxy-D-glucose(2-) in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is also related to or classified as CDP-4-dehydro-6-deoxy-D-glucose(2-)  .


The molecule <smiles>O1C(=O)C=2[C@]3([C@H]4[C@H](C=C5C3(O[C@@](C4)(C(CC/C=C/C)=O)[H])OC([C@@]5(CC2C1=O)CC(=O)[O-])=O)CCCCC/C=C/C)[H]</smiles> <smiles>O1C(=O)C=2[C@]3([C@H]4[C@H](C=C5C3(O[C@@](C4)(C(CC/C=C/C)=O)[H])OC([C@@]5(CC2C1=O)CC(=O)[O-])=O)CCCCC/C=C/C)[H]</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1NCSCN1</smiles> <smiles>C1NCSCN1</smiles> is 1,3,5-thiadiazinane. It is also related to or classified as saturated organic heteromonocyclic parent , thiadiazinane .


The molecule <smiles>O=C1N[C@@H](C(=O)N2[C@@]1(O)CCC2)C(OC)C</smiles> <smiles>O=C1N[C@@H](C(=O)N2[C@@]1(O)CCC2)C(OC)C</smiles> is Ophiocoramide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CNC(=O)ON=C(SC)C(=O)N(C)C</smiles> <smiles>CNC(=O)ON=C(SC)C(=O)N(C)C</smiles> is oxamyl. It has the role of acaricide . It has the role of agrochemical . It has the role of antinematodal drug . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester .


The molecule <smiles>[H][C@@]12C\C=C(C)/[C@@]3([H])C[C@@]4(C)CC[C@H](C(C)C)[C@]4([H])C[C@]3([H])\C(C)=C1\CC[C@H]2C</smiles> <smiles>[H][C@@]12C\C=C(C)/[C@@]3([H])C[C@@]4(C)CC[C@H](C(C)C)[C@]4([H])C[C@]3([H])\C(C)=C1\CC[C@H]2C</smiles> is A sesterterpene that is produced by a fungal chimeric terpene synthase, PTTS010. It has the role of fungal metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbotetracyclic compound , polycyclic olefin .


The molecule <smiles>C[C@H]1CCC[C@@H](C)CC[C@H](CC1)C(C)C</smiles> <smiles>C[C@H]1CCC[C@@H](C)CC[C@H](CC1)C(C)C</smiles> is the fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>[C@@H]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)[C@](CC[C@]2([C@@]1(C)CCCC2(C)C)[H])(O)C</smiles> <smiles>[C@@H]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)[C@](CC[C@]2([C@@]1(C)CCCC2(C)C)[H])(O)C</smiles> is A diterpenyl phosphate that is the O-diphospho derivative of ent-copal-8-ol. It is a conjugate acid of ent-copal-8-ol diphosphate(3-) . It is also related to or classified as labdane diterpenoid , diterpenyl phosphate .


The molecule <smiles>CC1CCCC(C)C2CC(C)(C)C2CC1</smiles> <smiles>CC1CCCC(C)C2CC(C)(C)C2CC1</smiles> is caryophyllane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>[H][C@@]1(CCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1</smiles> <smiles>[H][C@@]1(CCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1</smiles> is A cyclodepsipeptide that is N-[(3R)-3-hydroxy-13-methyltetradecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has the role of antiviral agent . It has the role of metabolite . It has the role of antibacterial agent . It has the role of surfactant . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of platelet aggregation inhibitor .  It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as lipopeptide antibiotic , macrocyclic lactone .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(CC)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(CC)C</smiles> is an alkylglucosinolate that is the conjugate base of 2-methylbutylglucosinolic acid. It is also related to or classified as alkylglucosinolate .


The molecule <smiles>C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC=2C=CC=CC2)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=CC(=CC5)O)=O)CCCNC(=N)N)=O)CC=6C=CC=CC6)=O)CO)=O)CO)=O)CC=7C=CC(=CC7)O)=O)=O)CCCNC(=N)N</smiles> <smiles>C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC=2C=CC=CC2)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=CC(=CC5)O)=O)CCCNC(=N)N)=O)CC=6C=CC=CC6)=O)CO)=O)CO)=O)CC=7C=CC(=CC7)O)=O)=O)CCCNC(=N)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-arginine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide  .


The molecule <smiles>O1C(=O)C=2[C@]3([C@@H]([C@H](C=C4C3(OC([C@@]4(CC2C1=O)CC(=O)[O-])=O)O)CCCCC/C=C/C)C[C@@H](C(CC/C=C/C)=O)O)[H]</smiles> <smiles>O1C(=O)C=2[C@]3([C@@H]([C@H](C=C4C3(OC([C@@]4(CC2C1=O)CC(=O)[O-])=O)O)CCCCC/C=C/C)C[C@@H](C(CC/C=C/C)=O)O)[H]</smiles> is major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as furans , cyclic dicarboxylic anhydride .


The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C1\C[C@@]1(C)CCC(C)(C)[C@@]21[H]</smiles> <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C1\C[C@@]1(C)CCC(C)(C)[C@@]21[H]</smiles> is A tricyclic diterpene that was initially produced by a chimeric terpene synthase gene found in the fungus Emericella variecolor which was heterologously expressed in Aspergillus oryzae. It has the role of Aspergillus metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having N-acetyl-D-mannosamine as the amino sugar component. It is a conjugate acid of UDP-N-acetyl-D-mannosamine(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>[H][C@]12C[C@@](C)(CC\C=C(/C)CCC=C(C)C)[C@]1([H])CC\C(C)=C\CCC2=C</smiles> <smiles>[H][C@]12C[C@@](C)(CC\C=C(/C)CCC=C(C)C)[C@]1([H])CC\C(C)=C\CCC2=C</smiles> is A sesterterpene that is produced by a fungal chimeric terpene synthase, PTTS051. It has the role of fungal metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>NC(=O)C1=CN=CC=C1C(F)(F)F</smiles> <smiles>NC(=O)C1=CN=CC=C1C(F)(F)F</smiles> is A pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4. It is a metabolite of flonicamid. It has the role of insecticide . Its functional parent is nicotinamide . It is also related to or classified as primary carboxamide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>OC[C@@H]1CC=C([O-])C(=O)[C@H]1O</smiles> <smiles>OC[C@@H]1CC=C([O-])C(=O)[C@H]1O</smiles> is conjugate base of 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC=2C=CC=CC2)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=CC(=CC5)O)=O)C(CC)C)=O)CC=6C=CC=CC6)=O)CO)=O)CO)=O)CC=7C=CC(=CC7)O)=O)=O)CCCNC(=N)N</smiles> <smiles>C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC=2C=CC=CC2)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=CC(=CC5)O)=O)C(CC)C)=O)CC=6C=CC=CC6)=O)CO)=O)CO)=O)CC=7C=CC(=CC7)O)=O)=O)CCCNC(=N)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide  .


The molecule <smiles>CN(C)C=Nc1cccc(O)c1</smiles> <smiles>CN(C)C=Nc1cccc(O)c1</smiles> is N'-(3-hydroxyphenyl)-N,N-dimethylformamidine. Its functional parent is formamidine . It is also related to or classified as phenols  . It is also related to or classified as formamidines  .


The molecule <smiles>Cc1ncc(CO)c(C(O)=O)c1O</smiles> <smiles>Cc1ncc(CO)c(C(O)=O)c1O</smiles> is A methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has the role of mouse metabolite . It has the role of human urinary metabolite . Its functional parent is isonicotinic acid . It is a conjugate acid of 4-pyridoxate . It is also related to or classified as methylpyridines , vitamin B6 , monohydroxypyridine , hydroxymethylpyridine .


The molecule <smiles>CN(C)C(O)=O</smiles> <smiles>CN(C)C(O)=O</smiles> is an amino acid consisting of carbamic acid having two methyl substituents both attached to the nitrogen. Its functional parent is carbamic acid . It is also related to or classified as amino acid .


The molecule <smiles>C1=C(C[C@@H](C=C1)N)C(O)=O</smiles> <smiles>C1=C(C[C@@H](C=C1)N)C(O)=O</smiles> is the (S)-enantiomer of gabaculine. It has the role of EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor . It has the role of bacterial metabolite . It is also related to or classified as 5-aminocyclohexa-1,3-diene-1-carboxylic acid  .


The molecule <smiles>C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC=CC1)CC(=O)O)=O)CC=2C=CC=CC2)=O)CC=3C=CC=CC3)=O)CC=4C=5C=CC=CC5NC4)=O)CC=6C=CC(=CC6)O)=O)C(CC)C)=O)CC=7C=CC=CC7)=O)CO)=O)CO)=O)CC=8C=CC(=CC8)O)=O)=O)CCCNC(=N)N</smiles> <smiles>C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC=CC1)CC(=O)O)=O)CC=2C=CC=CC2)=O)CC=3C=CC=CC3)=O)CC=4C=5C=CC=CC5NC4)=O)CC=6C=CC(=CC6)O)=O)C(CC)C)=O)CC=7C=CC=CC7)=O)CO)=O)CO)=O)CC=8C=CC(=CC8)O)=O)=O)CCCNC(=N)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine, L-phenylalanine, L-aspartic acid and L-phenylalanine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide  .


The molecule <smiles>OC(=O)C1=C(O)C=C(O)C=C1</smiles> <smiles>OC(=O)C1=C(O)C=C(O)C=C1</smiles> is A dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 4. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human urinary metabolite . It is a conjugate acid of 2,4-dihydroxybenzoate . It is also related to or classified as dihydroxybenzoic acid , monocarboxylic acid , resorcinols .


The molecule <smiles>O1C(=O)C=2[C@]3([C@@H]([C@H](C=C4C3(OC([C@@]4(CC2C1=O)CC(=O)[O-])=O)O)CCCCC/C=C/C)CCCCC/C=C/C)[H]</smiles> <smiles>O1C(=O)C=2[C@]3([C@@H]([C@H](C=C4C3(OC([C@@]4(CC2C1=O)CC(=O)[O-])=O)O)CCCCC/C=C/C)CCCCC/C=C/C)[H]</smiles> is major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as furans , cyclic dicarboxylic anhydride .


The molecule <smiles>[H][C@]12[C@@H]3CC[C@@]4(C)[C@H](O)CC[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C</smiles> <smiles>[H][C@]12[C@@H]3CC[C@@]4(C)[C@H](O)CC[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C</smiles> is A diterpenoid that is produced by the fungal chimeric terpene synthases, PTTS087 and PTTS136. It has the role of Penicillium metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbotetracyclic compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of nephroprotective agent . It has the role of plant metabolite . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  .     It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , disaccharide derivative , ginsenoside .


The molecule <smiles>C(=O)(CN)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=1C=CC(=CC1)O)=O)CC2=CNC=N2)=O)CO)=O)C(O)C)=O)C(CC)C)=O)CO)=O)CC=3C=CC(=CC3)O</smiles> <smiles>C(=O)(CN)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=1C=CC(=CC1)O)=O)CC2=CNC=N2)=O)CO)=O)C(O)C)=O)C(CC)C)=O)CO)=O)CC=3C=CC(=CC3)O</smiles> is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages. It is also related to or classified as oligopeptide  .


The molecule <smiles>[3H]Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> <smiles>[3H]Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A tritiated thymidine having the tritium label on the methyl group of the nucleobase. Its functional parent is thymidine . It is also related to or classified as tritiated thymidine .


The molecule <smiles>COc1nccnc1NS(=O)(=O)c1ccc(N)cc1</smiles> <smiles>COc1nccnc1NS(=O)(=O)c1ccc(N)cc1</smiles> is sulfamethopyrazine.   It is also related to or classified as sulfonamide  . It is also related to or classified as pyrazines , sulfonamide antibiotic .


The molecule <smiles>CCCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCCC(O)CCC</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 4. It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tridecanol .