The molecule <smiles>C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid G. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It contains a halistanol sulfate G(3-).


The molecule <smiles>CCCCCCCCC(=O)C(O)=O</smiles> <smiles>CCCCCCCCC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is decanoic acid carrying an oxo group at position 2. It has the role of plant metabolite . It has the role of algal metabolite . Its functional parent is decanoic acid . It is a conjugate acid of 2-oxodecanotate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3S,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O</smiles> is A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has the role of geroprotector . It has the role of antioxidant . It has the role of cofactor . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of skin lightening agent . It is a conjugate acid of glutathionate(1-) . It is also related to or classified as thiol  . It is also related to or classified as tripeptide  . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>CC1(C)CC2=C(C(C1)=O)C(C(F)(F)F)=NN2C=3C=CC(=C(C3)NC4CCC(CC4)O)C(=N)O</smiles> <smiles>CC1(C)CC2=C(C(C1)=O)C(C(F)(F)F)=NN2C=3C=CC(=C(C3)NC4CCC(CC4)O)C(=N)O</smiles> is sNX-2112 is a heat shock protein 90 (Hsp90) inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O</smiles> is A ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-arabino-heptonic acid having a phospho group at the 7-position. It has the role of Escherichia coli metabolite . It is a conjugate acid of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate . It is also related to or classified as ketoaldonic acid phosphate .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F</smiles> is the organofluorine compound that is benzene with a fluoro substituent at the 1-position and two nitro substituents in the 2- and 4-positions. It has a role as an agrochemical, a protein-sequencing agent, an EC 2.7.3.2 (creatine kinase) inhibitor, an allergen, a chromatographic reagent and a spectrophotometric reagent. It is a C-nitro compound and an organofluorine compound.


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])O</smiles> is a 2-hydroxyglutarate(2-) that has (2S)-configuration. It is a conjugate base of a (S)-2-hydroxyglutaric acid. It is an enantiomer of a (R)-2-hydroxyglutarate(2-).


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue at the reducing end, which is also carrying a fucosyl residue at the 4-position. It has a role as an epitope.


The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O</smiles> <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O</smiles> is A UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. Its functional parent is UDP-alpha-D-glucosamine . It is a conjugate acid of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34</smiles> <smiles>c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34</smiles> is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has the role of carcinogenic agent . It has the role of mouse metabolite . It is also related to or classified as ortho- and peri-fused polycyclic arene .


The molecule <smiles>Cn1c2[nH]cnc2c(=O)[nH]c1=N</smiles> <smiles>Cn1c2[nH]cnc2c(=O)[nH]c1=N</smiles> is A 3-methylguanine that is 1,2,3,9-tetrahydro-6H-purin-6-one substituted by an imino group at position 2 and a methyl group at position 3. It is also related to or classified as 3-methylguanine  .


The molecule <smiles>CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)[O-])OP(=O)([O-])[O-])O</smiles> is trianion of (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid arising from deprotonation of carboxylic acid and phosphate functions. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid.


The molecule <smiles>C1=C(OC=C1COP(=O)(O)O)CN</smiles> is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an organic phosphate, a member of furans and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl phosphate(1-).


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](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-beta-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively; alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the reducing-end anomeric centre is beta. It is an amino trisaccharide, a galactosamine oligosaccharide and an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 1-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CCC[C@@H]1c1ccc(O)nc1</smiles> <smiles>CN1CCC[C@@H]1c1ccc(O)nc1</smiles> is (R)-6-hydroxynicotine. Its functional parent is (R)-nicotine . It is also related to or classified as 6-hydroxynicotine  .


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


The molecule <smiles>[H][C@]12CN(C)[C@]([H])(C[NH2+]1)CC1=C[C@@]([H])(C(=O)CC1)[C@@]1([H])C=C(CCC1=O)C2</smiles> <smiles>[H][C@]12CN(C)[C@]([H])(C[NH2+]1)CC1=C[C@@]([H])(C(=O)CC1)[C@@]1([H])C=C(CCC1=O)C2</smiles> is A secondary ammonium ion that is the conjugate acid of herquline C resulting from the protonation of the secondary amino group; Major species at pH 7.3. It is a conjugate acid of herquline C . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>COC1=CC=C(\C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> <smiles>COC1=CC=C(\C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> is A rhaponticin in which the double bond adopts a cis-configuration. It has the role of plant metabolite . It has the role of phytoestrogen . It is also related to or classified as rhaponticin  .


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)CC3=CC(=CC=C3)F)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)CC3=CC(=CC=C3)F)C</smiles> is N-[(4S,7S,8R)-5-[(3-fluorophenyl)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>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a sphingomyelin obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a hexacosanoic acid.


The molecule <smiles>C1C(=O)C2=C(C=C(C=C2OC1(C3=CC=C(C=C3)O)O)O)O</smiles> is a tetrahydroxyflavanone carrying the hydroxy groups at positions 2, 4', 5 and 7. It has a role as a plant metabolite. It is a tetrahydroxyflavanone and a member of 2-hydroxyflavanones.


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CN</smiles> is a dipeptide formed from glycyl and L-glutamic acid residues. It has a role as a metabolite. It is a conjugate acid of a Gly-Glu(1-).


The molecule <smiles>CCN(CC)C(=O)C(\C#N)=C\c1cc(OC)c(O)c(c1)[N+]([O-])=O</smiles> <smiles>CCN(CC)C(=O)C(\C#N)=C\c1cc(OC)c(O)c(c1)[N+]([O-])=O</smiles> is A C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding methyl ether. Its functional parent is entacapone . Its functional parent is 5-nitrovanillin . It is also related to or classified as nitrile  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aromatic ether , 2-nitrophenols .


The molecule <smiles>Clc1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is A member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention. It has the role of persistent organic pollutant . It is also related to or classified as pentachlorobenzenes .


The molecule <smiles>C1[C@@H](NC[C@@H]([NH2+]1)CC=2C=CC(=CC2)O)CC=3C=CC(=CC3)O</smiles> <smiles>C1[C@@H](NC[C@@H]([NH2+]1)CC=2C=CC(=CC2)O)CC=3C=CC(=CC3)O</smiles> is an ammonium ion derivative resulting from the protonation of one of the amino groups of (S,S)-2,5-di-(p-hydroxybenzyl)piperazine. The major species at pH 7.3. It is a conjugate acid of (S,S)-2,5-di-(p-hydroxybenzyl)piperazine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12</smiles> <smiles>C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12</smiles> is A secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group. It has the role of calcimimetic . It has the role of P450 inhibitor . It is also related to or classified as naphthalenes , secondary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)C(=O)C3=CC=CC=C3)CNC(C)C</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)C(=O)C3=CC=CC=C3)CNC(C)C</smiles> is LSM-39565. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O</smiles> is A hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybenzoic acid. Its functional parent is benzoyl-CoA . Its functional parent is salicylic acid . It is a conjugate acid of 2-hydroxybenzoyl-CoA(4-) . It is also related to or classified as hydroxybenzoyl-CoA .


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)CCC4=CC=CC=C4</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)CCC4=CC=CC=C4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=[13C]=O</smiles> <smiles>O=[13C]=O</smiles> is A (13)C-modified compound that is carbon dioxide in which the carbon is present as its (13)C isotope. It has the role of diagnostic agent . It is also related to or classified as gas molecular entity , (13)C-modified compound , carbon oxide , one-carbon compound .


The molecule <smiles>C/C(=C(\\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O</smiles> is an enamide obtained by formal condensation of the carboxy group of (2Z)-2-cyano-3-hydroxybut-2-enoic acid with the anilino group of 4-(trifluoromethyl)aniline. Used for the treatment of relapsing forms of multiple sclerosis and rheumatoid arthritis. It has a role as an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a tyrosine kinase inhibitor, a hepatotoxic agent, a drug metabolite and a non-steroidal anti-inflammatory drug. It is a nitrile, an enol, an aromatic amide, an enamide, a member of (trifluoromethyl)benzenes and a secondary carboxamide.


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)O)C)C)OC1</smiles> is a spirostanyl glycoside that is agigenin attached to a pentasaccharide unit via a glycosidic linkage. Isolated from the flowers of Allium leucanthum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a pentasaccharide derivative, a spirostanyl glycoside and a 2alpha-hydroxy steroid. It derives from an agigenin.


The molecule <smiles>CCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 17 and 18. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(OC)=C3OC(=CC(=O)C3=C(O)C2OC)C4=CC(OC)=C(O)C=C4)COC(=O)CC(O)(COC=O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(OC)=C3OC(=CC(=O)C3=C(O)C2OC)C4=CC(OC)=C(O)C=C4)COC(=O)CC(O)(COC=O)C</smiles> is Sudachiin C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[Ar]</smiles> <smiles>[Ar]</smiles> is A trace radioisotope of argon with atomic mass of 38.964313 and a half-life of 269 years. It has the role of isotopic tracer . It is also related to or classified as argon atom  .


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


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is (2S,3R)-2-(hydroxymethyl)-1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[O-]C(=O)[C@@H]1CCC=N1</smiles> <smiles>[O-]C(=O)[C@@H]1CCC=N1</smiles> is A 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. It is also related to or classified as 1-pyrroline-5-carboxylate  .


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO</smiles> <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO</smiles> is an ultra-long-chain primary fatty alcohol consisting of a C27 chain with a hydroxy group at C-1 and with methyl branches at C-4, -8, -12, -16 and -20, all with S stereochemistry. It is also related to or classified as ultra-long-chain primary fatty alcohol  .


The molecule <smiles>CC1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(/C(=C/C4=NC(=O)C(=C4C)C=C)/N3)C=C)C)C)CCC(=O)O)/NC1=O)CCC(=O)O</smiles> is a linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It is a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a biliverdin beta(2-).


The molecule <smiles>CC(C)C[C@@H]1C2=C(C(=C(C(=C2O[C@@H]3[C@@]1(CC[C@@]4([C@H]3C(=C(C)C)CCC4=C)O)C)C=O)O)C=O)O</smiles> is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol.


The molecule <smiles>CC(C)[C@H]1CCC(=C2[C@@H]1C[C@@](CC2)(C)O)CO</smiles> is a cadinane sesquiterpenoid that is 1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol substituted by hydroxymethyl group at position 5, isopropyl group at position 8 and a methyl group at position 2 (the 2S,8R,8aR stereoisomer). Isolated from the culture broth of Tyromyces chioneus, it exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cadinane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound.


The molecule <smiles>OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[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>OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[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 member of the class of validamycins that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which the hydroxy group at position 1 has been converted to its beta-D-glucoside and in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It is the major validamycin produced by Streptomyces hygroscopicus. It has the role of EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor . It has the role of EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor . It has the role of EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as secondary amino compound , validamycins , antibiotic fungicide , polyol .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Limocitrin 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O</smiles> <smiles>CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O</smiles> is A thymidine phosphate having a triphosphate group at the 5'-position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dTTP(3-) . It is also related to or classified as thymidine phosphate , pyrimidine 2'-deoxyribonucleoside 5'-triphosphate .


The molecule <smiles>OC(=O)[C@H]1CCCNC1</smiles> <smiles>OC(=O)[C@H]1CCCNC1</smiles> is the (S)-enantiomer of nipecotic acid. It is also related to or classified as nipecotic acid  .


The molecule <smiles>CC1(C2=CC=CC=C2N(C1=CC=NNC(=O)C3=CC=CC=C3Br)C)C</smiles> <smiles>CC1(C2=CC=CC=C2N(C1=CC=NNC(=O)C3=CC=CC=C3Br)C)C</smiles> is 2-bromo-N-[2-(1,3,3-trimethyl-2-indolylidene)ethylideneamino]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CN1CCC[C@H]1c1ccc(O)nc1</smiles> <smiles>CN1CCC[C@H]1c1ccc(O)nc1</smiles> is (S)-6-hydroxynicotine. Its functional parent is (S)-nicotine . It is also related to or classified as 6-hydroxynicotine  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)CN</smiles> is a tripeptide composed of glycine, L-alanine and L-alanine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.


The molecule <smiles>[H][C@]12CN(C)[C@]([H])(CN1)CC1=C[C@@]([H])(C(=O)CC1)[C@@]1([H])C=C(CCC1=O)C2</smiles> <smiles>[H][C@]12CN(C)[C@]([H])(CN1)CC1=C[C@@]([H])(C(=O)CC1)[C@@]1([H])C=C(CCC1=O)C2</smiles> is herquline C. It has the role of Penicillium metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound , cyclic ketone , secondary amino compound , tertiary amino compound .


The molecule <smiles>CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(O)=O</smiles> <smiles>CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(O)=O</smiles> is A phospholipid that is the 4,8,12,16,20-pentamethylheptacosyl ester of phosphoric acid. It is also related to or classified as phospholipid  .


The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the beta-D-galactoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-galactosidase, which cleaved the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an indolyl carbohydrate, a beta-D-galactoside, an organochlorine compound, an organobromine compound and a D-aldohexose derivative.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a triply-charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-nonaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-nonaprenyl diphosphate.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCCO)O)O)O</smiles> is a member of the class of prostaglandins Falpha that is prostaglandin F1alpha in which the carboxy group has been reduced to the corresponding primary alcohol. It is a tetrol, a prostaglandins Falpha, a secondary allylic alcohol and a primary alcohol. It derives from a prostaglandin F1alpha.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> is 1-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H](COP(O)(O)=O)C(=O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is butyric acid . It is a conjugate acid of (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as 3-hydroxy monocarboxylic acid , oxoalkyl phosphate , hydroxyalkyl phosphate , carboxyalkyl phosphate .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)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)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> is A 2-aminoicosane-1,3-diol having (2S,3R)-configuration. It has the role of mouse metabolite . It is also related to or classified as 2-aminoicosane-1,3-diol  .


The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O</smiles> is a nicotinamide dinucleotide that is NADPH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of an alpha-NADPH(4-).


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose and a D-glucopyranose.


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=NC9=C8N=C(NC9=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@@H]2C[C@@H](O1)N1[C@@H](C3=NC(=O)N(C=C3C)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O2)O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=CC(=NC2=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)O)[C@@](C(=O)NC1=O)(C)O</smiles> is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-A-G-T-G-A-T-T-A-T-G-G-A-C-G-G, with a (6-4) lesion at the central two thymidine residues (PDB entry: 3VW3).


The molecule <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)O)O)=O)C([O-])=O)O</smiles> <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)O)O)=O)C([O-])=O)O</smiles> is conjugate base of cimicifugic acid D; major microspecies at pH 7.3. Its functional parent is (2R,3S)-piscidate .  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as benzenes .


The molecule <smiles>CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)C</smiles> <smiles>CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)C</smiles> is 4-hydroxy-1-(4-methylphenyl)-3-pyrazolecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>O=C(N)[C@H]1N=C(C2=NC=CC=C2O)[C@@](C1)(O)CC</smiles> <smiles>O=C(N)[C@H]1N=C(C2=NC=CC=C2O)[C@@](C1)(O)CC</smiles> is Siderochelin C. 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@H]1NC(=O)C2=C(OC(=N2)C2=CSC(=N2)C2=COC(=N2)C2=COC(=N2)C2=COC(CNC(=O)[C@@H](NC1=O)C(C)C)=N2)C1=CC=CC=C1</smiles> <smiles>CC[C@@H](C)[C@H]1NC(=O)C2=C(OC(=N2)C2=CSC(=N2)C2=COC(=N2)C2=COC(=N2)C2=COC(CNC(=O)[C@@H](NC1=O)C(C)C)=N2)C1=CC=CC=C1</smiles> is an azamacrocycle with formula C34H32N8O7S isolated from the cultured mycelium of Streptomyces nobilis. It exhibits potent cytotoxic activity against human cancer cell lines. It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as benzenes , heterodetic cyclic peptide , 1,3-thiazoles , 1,3-oxazoles , azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7R,8R)-5-[cyclopropyl(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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(C(O)=O)N)C1=CC=CC=C1F</smiles> <smiles>C(C(C(O)=O)N)C1=CC=CC=C1F</smiles> is A phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as phenylalanine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC(=NNC(=O)C1=CC=CC=C1Cl)C=CC2=CC=CO2</smiles> <smiles>CC(=NNC(=O)C1=CC=CC=C1Cl)C=CC2=CC=CO2</smiles> is 2-chloro-N-[4-(2-furanyl)but-3-en-2-ylideneamino]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C</smiles> is an aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an antidepressant. It is a tertiary amino compound, a terminal acetylenic compound, an aromatic ether and a dichlorobenzene.


The molecule <smiles>CC(C)C(C(C)C)N</smiles> is a primary aliphatic amine that is pentan-3-amine substituted by methyl groups at positions 2 and 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3</smiles> is an aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist. It has a role as an insulin-sensitizing drug and an antineoplastic agent. It is a thiazolidinone and an aromatic ether.


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39505. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(N)=O</smiles> <smiles>CCCC(N)=O</smiles> is A monocarboxylic acid amide obtained by formal condensation of butanoic acid and ammonia. It is also related to or classified as primary fatty amide  . It is also related to or classified as butanamides .


The molecule <smiles>C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)C(=O)[O-]</smiles> is the anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-(5-benzyloxyindol-3-yl)pyruvic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is C20 sphinganine bearing an additional 4R-hydroxy substituent. Its functional parent is C20 sphinganine . It is also related to or classified as sphingoid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide consisting of D-galactopyranose at the non-reducing end joined by a (1->3) glycosidic linkage to N-acetyl-D-galactopyranosamine. It has a role as an epitope. It is a D-Galp-(1->3)-D-GalpNAc, a galactosamine oligosaccharide and an amino disaccharide.


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC</smiles> is a member of indoles, a carbamate ester and a N-sulfonylcarboxamide. It has a role as an anti-asthmatic agent and a leukotriene antagonist.


The molecule <smiles>C1CN(CCC1N2C3=C(C=C(C=C3)Cl)[NH2+]C2=O)CCCN4C5=CC=CC=C5[NH2+]C4=O.C(=C\\C(=O)[O-])\\C(=O)[O-]</smiles> is the maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions. It has a role as an antiemetic and a dopaminergic antagonist. It contains a maleate(2-) and a domperidone.


The molecule <smiles>[C@@H]1(CCC2(C3C1C4C(C24C)C3)C)C(C)C</smiles> <smiles>[C@@H]1(CCC2(C3C1C4C(C24C)C3)C)C(C)C</smiles> is A sesquiterpene.  It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotetracyclic compound .


The molecule <smiles>C1CC(=O)N[C@H](COCC2=CN(C1)N=N2)C3=CC=CC=C3</smiles> <smiles>C1CC(=O)N[C@H](COCC2=CN(C1)N=N2)C3=CC=CC=C3</smiles> is (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C4CC4</smiles> <smiles>C1CC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C4CC4</smiles> is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-cyclopropyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-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>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2OC)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2OC)C</smiles> is 5,7-Dihydroxy-6-methoxyflavone 5-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[NH3+].[Cl-]</smiles> is the hydrochloride formed from methylamine. It is a hydrochloride, an organoammonium salt and a one-carbon compound. It contains a methylammonium.


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> is A cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. It has the role of fungal metabolite . Its functional parent is cephalosporanic acid . It is a conjugate acid of cephalosporin C(1-) . It is also related to or classified as cephalosporin  .


The molecule <smiles>CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl</smiles> is an aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor. It has a role as an ion transport inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor and a loop diuretic. It is an aromatic ether, a monocarboxylic acid, an aromatic ketone and a dichlorobenzene. It derives from an acetic acid.


The molecule <smiles>CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It is a conjugate base of a 19-hydroxyprostaglandin H2.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)O</smiles> is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, four deoxyadenosine and three thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-G-T-A-C-G-A-C-A-T-G-G-A-C-C-T-C-G-G-C. It has a role as an antigen and an antisense oligonucleotide.


The molecule <smiles>C(C(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1OC([C@H]([C@@H](C3=CC=CC=C3)C)[NH3+])=O)[H])[H])S([N-]C([C@H]([C@H](CC)C)N)=O)(=O)=O</smiles> <smiles>C(C(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1OC([C@H]([C@@H](C3=CC=CC=C3)C)[NH3+])=O)[H])[H])S([N-]C([C@H]([C@H](CC)C)N)=O)(=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as isoleucine derivative .


The molecule <smiles>CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-39578. 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@@H]([C@@H](C(=O)O)N)O</smiles> is a L-phenylalanine derivative carrying a hydroxy substituent at position 3. It has a role as a metabolite. It is a tautomer of a L-threo-3-phenylserine zwitterion.


The molecule <smiles>[H]C(CC(=C)C(C)C)=C(C)C(O)=O</smiles> <smiles>[H]C(CC(=C)C(C)C)=C(C)C(O)=O</smiles> is an alpha,beta-monocarboxylic acid consisting of 2-heptenoic acid having methyl substituents at the 2- and 6-positions as well as a methylene group at position 5. Its functional parent is 2-heptenoic acid . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O</smiles> is A quercetin bissulfate having sulfo groups at positions 3 and 3'. It is a conjugate acid of quercetin 3,3'-bissulfate(3-) . It is also related to or classified as quercetin bissulfate , trihydroxyflavone .


The molecule <smiles>CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position. Its functional parent is sphing-8-enine . It is also related to or classified as sphingoid  .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCCC(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/COS(=O)(=O)[O-]</smiles> is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a sulf group.


The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O</smiles> is a pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-pantothenic acid.


The molecule <smiles>C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C</smiles> is the pentacyclic triterpenoid that is the 11-oxo derivative of beta-amyrin. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin.


The molecule <smiles>Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1</smiles> <smiles>Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1</smiles> is A member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively. It has the role of antimicrobial agent . It has the role of xenobiotic . It has the role of antiseptic drug . It has the role of disinfectant . It has the role of environmental contaminant . Its functional parent is 1,3-diphenylurea .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , monochlorobenzenes .


The molecule <smiles>OC(=O)CCCCCC(=C(CCCCCCCCO)[H])[H]</smiles> <smiles>OC(=O)CCCCCC(=C(CCCCCCCCO)[H])[H]</smiles> is an omega-hydroxy-long-chain fatty acid that is hexadec-7-enoic acid carrying a hydroxy group at position 16.  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , straight-chain fatty acid .


The molecule <smiles>[H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H]</smiles> <smiles>[H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H]</smiles> is ajmalan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O</smiles> is dUDP. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dUDP(3-) . It is also related to or classified as deoxyuridine phosphate , pyrimidine 2'-deoxyribonucleoside 5'-diphosphate .


The molecule <smiles>OI1OC(=O)c2ccccc12</smiles> <smiles>OI1OC(=O)c2ccccc12</smiles> is A benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position. It is also related to or classified as benziodoxole .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-mannose: major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CCOCC3)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CCOCC3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=1(C=C(C=C(C1)C)C)N2C(NC(/C(/C2=O)=C/C=C/C=3C=CC(=CC3)N(C)C)=O)=O</smiles> <smiles>C=1(C=C(C=C(C1)C)C)N2C(NC(/C(/C2=O)=C/C=C/C=3C=CC(=CC3)N(C)C)=O)=O</smiles> is A member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a 3,5-dimethylphenyl group while the carbon at position 5 is substituted by a (2E)-(3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has the role of osteogenesis regulator . It is also related to or classified as barbiturates  . It is also related to or classified as substituted aniline .


The molecule <smiles>CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)CC=C(C)C)O)O)C</smiles> is a benzenetriol that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is an enol, an enone, a methyl ketone, a benzenetriol and an aromatic ketone. It derives from a filicinic acid.


The molecule <smiles>CC(=CCC(COP(=O)(O)OP(=O)(O)O)C(=C)C)C</smiles> is the O-diphospho derivative of lavandulol. It derives from a lavandulol. It is a conjugate acid of a lavandulyl diphosphate(3-).


The molecule <smiles>C#[N+][S-]</smiles> is a nitrile sulfide, a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of an isothiofulminic acid.


The molecule <smiles>O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)CO)=CC=8OCOC8C5</smiles> <smiles>O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)CO)=CC=8OCOC8C5</smiles> is Sesaminol glucosyl-(1->2)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)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)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5R,6S,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]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCC(=O)C(O)=O</smiles> is an oxo fatty acid that is the 2-oxo derivative of hexadecanoic (palmitic) acid. Its functional parent is hexadecanoic acid . It is a conjugate acid of 2-oxohexadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , oxo fatty acid .


The molecule <smiles>C=1(C=CC(=CC1)C)N2C(NC(/C(/C2=O)=C/C=C/C=3C=CC(=CC3)N(C)C)=O)=O</smiles> <smiles>C=1(C=CC(=CC1)C)N2C(NC(/C(/C2=O)=C/C=C/C=3C=CC(=CC3)N(C)C)=O)=O</smiles> is A member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a p-tolyl group while the carbon at position 5 is substituted by a (2E)-3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has the role of osteogenesis regulator . It is also related to or classified as barbiturates  . It is also related to or classified as substituted aniline .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and oleoyl respectively. It derives from an oleic acid and a lysophosphatidylcholine O-16:0/0:0.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#38 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#38 and a (3R,20R)-3,20-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhas#38(1-).


The molecule <smiles>CCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-heptadecenoic acid. It is a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-heptadecenoyl-CoA(4-).


The molecule <smiles>COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> <smiles>COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> is A dicarboxylic acid monoester(1-) that is the conjugate base of 6-O-malonyl-trans-rhaponticin, resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid monoester(1-) .


The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3C[N+]1(C)CCc1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3C[N+]1(C)CCc1cc3OCOc3cc21</smiles> is A quaternary ammonium ion that is (S)-canadine bearing an N-methyl substituent. Its functional parent is (S)-canadine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively.


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(N)=O)C(N2[C@H](C(=O)N)CCC2)=O)=O)C(C)C)=O)C(C)C)=O)CC=3C=CC(=CC3)O)=O)[C@H](O)C)=O)[C@H](O)C)[H])O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(N)=O)C(N2[C@H](C(=O)N)CCC2)=O)=O)C(C)C)=O)C(C)C)=O)CC=3C=CC(=CC3)O)=O)[C@H](O)C)=O)[C@H](O)C)[H])O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO</smiles> is A glycopeptide consisting of the Ara6 epitope attached to a Thr-Thr-Tyr-Val-Val-Asn-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It is also related to or classified as glycopeptide  .


The molecule <smiles>CC(=CCC/C(=C/COC=O)/C)C</smiles> is the formate ester of geraniol. It has a role as an alarm pheromone and a plant metabolite. It derives from a geraniol.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C5=C(C(=O)NC(=N5)N)N=C4Br)O.C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C5=C(C(=O)NC(=N5)N)N=C4Br)O</smiles> is a double-stranded DNA polynucleotide consisting of two complementary strands consisting of repeating units of brominated guanosine and deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. The sites of bromination are at C-8 of guanine and C-5 of cytosine, although not all these sites are brominated, with bromination at the guanine C-8 predominating. It contains a brominated poly[d(GC)].


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#36 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#36 and a (3R,19R)-19-dihydroxyicosanoic acid. It is a conjugate acid of a bhas#36(1-).


The molecule <smiles>O(C(C1=CC=CC=C1)C)C=O</smiles> <smiles>O(C(C1=CC=CC=C1)C)C=O</smiles> is 1-Phenylethyl formate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1=CC(=CN=C1)C(=O)NC2=NN=C(S2)C(F)(F)F</smiles> <smiles>C1=CC(=CN=C1)C(=O)NC2=NN=C(S2)C(F)(F)F</smiles> is N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>O=C1OC(=CC2=CC(OC)=C(O)C=C2)C(=C1CC3=CC=CC=C3)C</smiles> <smiles>O=C1OC(=CC2=CC(OC)=C(O)C=C2)C(=C1CC3=CC=CC=C3)C</smiles> is Nostoclide N2. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>ClC1=CC=CC(Cl)=C1N1C2=NC=CN2C2=C(C=NC(NC3=CC=C(C=C3)N3CCOCC3)=N2)C1=O</smiles> <smiles>ClC1=CC=CC(Cl)=C1N1C2=NC=CN2C2=C(C=NC(NC3=CC=C(C=C3)N3CCOCC3)=N2)C1=O</smiles> is A member of the class of imidazopyrimidopyrimidines that is 5,6-dihydroimidazo[1,2-a]pyrimido[5,4-e]pyrimidine substituted by [4-(morpholin-4-yl)phenyl]amino, oxo and 2,6-dichlorophenyl groups at positions 2, 5 and 6, respectively. It is a potent inhibitor of Wee-1 kinase (Ki = <10 nM). It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as imidazopyrimidopyrimidine , morpholines , secondary amino compound .


The molecule <smiles>O([C@H]1C[C@H](O)[C@@H](CO1)O)[C@@H]2C=3C(=C(O)C4=C(C3O)C(=O)C=5C(C4=O)=CC=CC5)C[C@](C2)(C(C)O)N</smiles> <smiles>O([C@H]1C[C@H](O)[C@@H](CO1)O)[C@@H]2C=3C(=C(O)C4=C(C3O)C(=O)C=5C(C4=O)=CC=CC5)C[C@](C2)(C(C)O)N</smiles> is A diastereoisomeric mixture resulting from the formal reduction of the acetyl group at position 9 of amrubicin to the corresponding 1-hydroxyethyl group. The active metabolite of amrubicin in lung cancer patients. It has the role of topoisomerase II inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . Its functional parent is amrubicin . It is also related to or classified as secondary alcohol  . It is also related to or classified as quinone  . It is also related to or classified as tetracenes , diastereoisomeric mixture .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5S,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CP(=O)(CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of glufosinate-P. It is a conjugate acid of a glufosinate-P zwitterion(1-). It is an enantiomer of a (2R)-glufosinate zwitterion. It is a tautomer of a glufosinate-P.


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(=O)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)=O)CCCNC(=N)N)=O)CC(C)C)=O)[C@H](O)C)=O)C)=O)CC=2N=CNC2)=O)C)CC(=O)O)[H])O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(=O)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)=O)CCCNC(=N)N)=O)CC(C)C)=O)[C@H](O)C)=O)C)=O)CC=2N=CNC2)=O)C)CC(=O)O)[H])O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO</smiles> is A glycopeptide consisting of the Ara6 epitope attached to an Asp-Ala-His-Ala-Thr-Leu-Arg-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It is also related to or classified as glycopeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine O-16:0e in which the hexadecyl group at C-1 contains 16 carbons of which none are unsaturated. It has a role as a metabolite. It is a lysophosphatidylcholine O-16:0 and a 1-alkyl-sn-glycero-3-phosphocholine.


The molecule <smiles>C1[C@@](C(=O)C2=C(O1)C=C(C=C2)O)(CC3=CC=C(C=C3)O)O</smiles> is a homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by hydroxy groups at positions 3 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid, a polyphenol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>COC(=O)CC1=CNC2=CC=CC=C21</smiles> is the methyl ester of indole-3-acetic acid. It has a role as an antineoplastic agent and a metabolite. It is a member of indoles and a methyl ester. It derives from an indole-3-acetic acid.


The molecule <smiles>OP(=O)(O[C@@H]1[C@@H]([C@@H](OC(C)(C(O)=O)OP(=O)(O)O)[C@H](O)[C@H](O1)CO)NC(C)=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=O)NC(C=C3)=O)O)O</smiles> <smiles>OP(=O)(O[C@@H]1[C@@H]([C@@H](OC(C)(C(O)=O)OP(=O)(O)O)[C@H](O)[C@H](O1)CO)NC(C)=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=O)NC(C=C3)=O)O)O</smiles> is 2-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-phosphonooxypropanoic acid. It has the role of anticoronaviral agent . It is also related to or classified as pyrimidine nucleotide-sugar .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3R,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(O)=C(OC)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(O)=C(OC)C=C4)CO</smiles> is 4',8-Dimethylgossypetin 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6. Its functional parent is D-glucopyranose . It is a conjugate acid of D-glucopyranose 6-phosphate(2-) .  It is also related to or classified as D-hexopyranose 6-phosphate  . It is also related to or classified as D-glucose 6-phosphate .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H]1OS(O)(=O)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H]1OS(O)(=O)=O</smiles> is an amino disaccharide that consists of 3-sulfated N-acetyl-D-glucosamine having a 3-sulfated N-acetyl-beta-D-galactosaminyl residue attached at position 4. It is also related to or classified as amino disaccharide , galactosamine oligosaccharide , glucosamine oligosaccharide , oligosaccharide sulfate .


The molecule <smiles>[H][C@](C)(CC)c1nc2c(CCCNC(N)=N)[nH]c(cn2c1=O)-c1c[nH]c2ccccc12</smiles> <smiles>[H][C@](C)(CC)c1nc2c(CCCNC(N)=N)[nH]c(cn2c1=O)-c1c[nH]c2ccccc12</smiles> is Cypridina luciferin. It has the role of luciferin .   It is also related to or classified as imidazopyrazine  . It is also related to or classified as guanidines , indoles .


The molecule <smiles>CCOC(=O)CNS(=O)(=O)C1=C(C=CC(=C1)C2=NN(C(=O)C3=CC=CC=C32)C)C</smiles> <smiles>CCOC(=O)CNS(=O)(=O)C1=C(C=CC(=C1)C2=NN(C(=O)C3=CC=CC=C32)C)C</smiles> is 2-[[2-methyl-5-(3-methyl-4-oxo-1-phthalazinyl)phenyl]sulfonylamino]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])[NH3+])O)O)O</smiles> is conjugate base of alpha-D-glucosamine 1-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an alpha-D-glucosamine 1-phosphate.


The molecule <smiles>C(=O)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of L-3-oxoalanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-3-oxoalanine.


The molecule <smiles>CCCCCCCCCC/C=C/CCCCCCCC(=O)O</smiles> is an icosenoic acid having a trans- double bond at position 9. It is a conjugate acid of a gadelaidate.


The molecule <smiles>Cl.C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12</smiles> <smiles>Cl.C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12</smiles> is A hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has the role of calcimimetic . It has the role of P450 inhibitor . Its functional parent is cinacalcet . It is also related to or classified as hydrochloride .


The molecule <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=CC2)O)=O)C([O-])=O)O</smiles> <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=CC2)O)=O)C([O-])=O)O</smiles> is conjugate base of cimicifugic acid K; major microspecies at pH 7.3.  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as benzenes .


The molecule <smiles>CNC(=O)C1=C(F)C=C(C=C1)C1=NN2C(CC3=CC4=C(C=C3)N=CC=C4)=CN=C2N=C1</smiles> <smiles>CNC(=O)C1=C(F)C=C(C=C1)C1=NN2C(CC3=CC4=C(C=C3)N=CC=C4)=CN=C2N=C1</smiles> is A member of the class of imidazotriazines that is imidazo[1,2-b][1,2,4]triazine substituted by 3-fluoro-4-(methylcarbamoyl)phenyl and quinolin-6-ylmethyl groups at positions 2 and 7, respectively. It is a c-Met receptor tyrosine kinase inhibitor used for the treatment of non-small cell lung cancer with MET exon 14 skipping mutation. It has the role of antineoplastic agent . It has the role of hepatotoxic agent . It has the role of apoptosis inducer . It has the role of c-Met tyrosine kinase inhibitor . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , quinolines , imidazotriazine .


The molecule <smiles>S(OC1C(O)(O)C23N(C1)C(N(O)C(C3N=C(N2)N)COC(=O)N)=N)(O)(=O)=O</smiles> <smiles>S(OC1C(O)(O)C23N(C1)C(N(O)C(C3N=C(N2)N)COC(=O)N)=N)(O)(=O)=O</smiles> is Gonyautoxin I. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)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)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1CCCCC(=O)CCC2=CC=C(C=C2)O)O</smiles> is a diarylheptanoid that is 3-heptanone substituted by a 4-hydroxyphenyl group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a ketone.


The molecule <smiles>C1(=C(C(=C(C(=C1F)F)F)F)F)F</smiles> is a member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine. It is a member of fluorobenzenes and a fluorocarbon.


The molecule <smiles>C=CCC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid. It derives from a pent-4-enoic acid. It is a conjugate acid of a 2-oxopent-4-enoate. It is a tautomer of a 2-hydroxypenta-2,4-dienoic acid.


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39587. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as D-glucopyranose 6-phosphate(2-)  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COCC1=C(C=C(C(=S)N1)C#N)C(=O)OC</smiles> <smiles>COCC1=C(C=C(C(=S)N1)C#N)C(=O)OC</smiles> is 5-cyano-2-(methoxymethyl)-6-sulfanylidene-1H-pyridine-3-carboxylic acid methyl ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)C=CC(=O)NC2=CC=NC=C2)F</smiles> <smiles>C1=CC(=C(C(=C1)Cl)C=CC(=O)NC2=CC=NC=C2)F</smiles> is 3-(2-chloro-6-fluorophenyl)-N-pyridin-4-yl-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2'. It has a role as an anti-inflammatory agent. It is a member of phenols and a member of chalcones. It derives from a trans-chalcone.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@@H](C(O8)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a branched nonasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6), with a further D-mannopyranose residue linked alpha(1->2) to the mannose residue proximal to the reducing-end mannose.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is a polyunsaturated fatty acid that is hexadecanoic acid with unsaturation at positions 4, 7, 10 and 13. It is found in Daphnia galeata. It has a role as a Daphnia galeata metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.


The molecule <smiles>[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> <smiles>[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> is A homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Phe, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has the role of antibacterial agent . It has the role of bacterial metabolite .   It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide , peptide antibiotic .


The molecule <smiles>CO</smiles> <smiles>CO</smiles> is the primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. It has the role of Mycoplasma genitalium metabolite . It has the role of fuel . It has the role of amphiprotic solvent . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of methoxide .  It is also related to or classified as primary alcohol  . It is also related to or classified as volatile organic compound , alkyl alcohol , one-carbon compound .


The molecule <smiles>CC(C)=CCOP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCOP(O)(=O)OP(O)(O)=O</smiles> is A prenol phosphate that is a phosphoantigen comprising the O-pyrophosphate of prenol. It has the role of epitope . It has the role of phosphoantigen . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of prenyl diphosphate(3-) . It is also related to or classified as prenol phosphate .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of two glucose units linked via a beta(1->4) bond. It has the role of plant metabolite . It is also related to or classified as glycosylglucose .


The molecule <smiles>CC(=O)N[C@@H](CSCC(=O)C1=CC=CC=C1)C(=O)O</smiles> is the S-phenacyl derivative of N-acetyl-L-cysteine. It is a S-substituted N-acetyl-L-cysteine and an organic sulfide. It derives from an acetophenone.


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)I</smiles> is an organoiodine compound, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-deoxy-4'-iododoxorubicinium.


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC</smiles> is a fatty acid ester obtained by condensation of the carboxy group of pentadecanoic acid with the hydroxy group of methanol. It has a role as a plant metabolite and a bacterial metabolite. It derives from a pentadecanoic acid.


The molecule <smiles>CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1</smiles> <smiles>CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1</smiles> is A bromobisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups and the phenyl rings are substituted by bromo groups at positions 2, 2', 6 and 6'. It is a brominated flame retardant. Its functional parent is bisphenol A . It is also related to or classified as brominated flame retardant , bromobisphenol .


The molecule <smiles>[H]C(=C([H])c1ccc(O)cc1)c1ccccc1</smiles> <smiles>[H]C(=C([H])c1ccc(O)cc1)c1ccccc1</smiles> is A phenol having the structure of stilbene with a hydroxy function at C-4 of one of the phenyl rings; the stereochemistry across the alkene bond is not specified. It is also related to or classified as phenols  .


The molecule <smiles>COC(=O)NS(=O)(=O)c1ccc(N)cc1</smiles> <smiles>COC(=O)NS(=O)(=O)c1ccc(N)cc1</smiles> is A carbamate ester that is methyl carbamate substituted by a (4-aminophenyl)sulfonyl group at the nitrogen atom. A dihydropteroate synthase inhibitor, it is used (normally as the corresponding sodium salt, asulam-sodium) as a herbicide, mainly for killing bracken. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . It has the role of environmental contaminant . It is a conjugate acid of asulam(1-) .  It is also related to or classified as sulfonamide  . It is also related to or classified as carbamate ester , substituted aniline , primary amino compound .


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O</smiles> is A amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring. It has the role of toxin . It has the role of antimicrobial agent . It has the role of antibacterial agent . Its functional parent is kanamycin B . It is also related to or classified as amino cyclitol glycoside .


The molecule <smiles>C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N</smiles> <smiles>C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N</smiles> is an organic nitrogen anion resulting from the deprotonation of the N-acylsulfonamide moiety of asulam. The conjugate base of asulam. It is also related to or classified as organic nitrogen anion .


The molecule <smiles>O=C1N2[C@]3(C(=O)NC1=CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)[C@]67N(C(=O)/C(=C/C=8C9=C(C=CC=C9)NC8C(C=C)(C)C)/NC6=O)CC[C@H]7[C@@H]3CC2</smiles> <smiles>O=C1N2[C@]3(C(=O)NC1=CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)[C@]67N(C(=O)/C(=C/C=8C9=C(C=CC=C9)NC8C(C=C)(C)C)/NC6=O)CC[C@H]7[C@@H]3CC2</smiles> is (+)-asperginulin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O</smiles> is cordycepin. It has the role of nucleoside antibiotic . It has the role of antimetabolite . It is also related to or classified as adenosines , 3'-deoxyribonucleoside .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[N+](=CC4)CCC32)=C\C)[H])(C(=O)OC)C=O</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[N+](=CC4)CCC32)=C\C)[H])(C(=O)OC)C=O</smiles> is A four-electron reduction will result in CHEBI:9260. It is also related to or classified as organic cation , organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>[C@@H]1([C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@]([C@@H]1O)(C([O-])=O)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H])O</smiles> <smiles>[C@@H]1([C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@]([C@@H]1O)(C([O-])=O)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H])O</smiles> is major microspecies at pH 7.3. It is also related to or classified as triterpenoid  .


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O</smiles> is (24R)-24,25-dihydroxycalciol. It has the role of human metabolite .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as seco-cholestane , hydroxy seco-steroid .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)C=O</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)C=O</smiles> is A two-electron reduction of this compound results in CHEBI:9260. It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C=1(CC=2C(=NC(N)=NC2)N)C=C(C(OC)=C(C1)OC)OC</smiles> <smiles>C=1(CC=2C(=NC(N)=NC2)N)C=C(C(OC)=C(C1)OC)OC</smiles> is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has the role of diuretic . It has the role of xenobiotic . It has the role of antibacterial drug . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It has the role of environmental contaminant . It has the role of drug allergen . It is also related to or classified as aminopyrimidine , methoxybenzenes .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is the all-trans-isomer of geranylgeranyl diphosphate. It has the role of mouse metabolite . It is a conjugate acid of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-) . It is also related to or classified as geranylgeranyl diphosphate  .


The molecule <smiles>[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is the monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OS(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1</smiles> <smiles>OS(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1</smiles> is 2-phenanthryl hydrogen sulfate. It is a conjugate acid of 2-phenanthryl sulfate . It is also related to or classified as phenanthryl hydrogen sulfate .


The molecule <smiles>O=C1N2[C@@]3(C(=O)NC1=CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)[C@@]67N(C(=O)/C(=C/C=8C9=C(C=CC=C9)NC8C(C=C)(C)C)/NC6=O)CC[C@@H]7[C@H]3CC2</smiles> <smiles>O=C1N2[C@@]3(C(=O)NC1=CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)[C@@]67N(C(=O)/C(=C/C=8C9=C(C=CC=C9)NC8C(C=C)(C)C)/NC6=O)CC[C@@H]7[C@H]3CC2</smiles> is (-)-asperginulin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight chain alkane containing 23 carbon atoms. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>CC(C)NNC(=O)c1ccncc1</smiles> <smiles>CC(C)NNC(=O)c1ccncc1</smiles> is Iproniazid.  It is also related to or classified as carbohydrazide  . It is also related to or classified as pyridines .


The molecule <smiles>CCN(CCOC(C)=O)c1ccc(N=Nc2ncc(s2)[N+]([O-])=O)c(C)c1</smiles> <smiles>CCN(CCOC(C)=O)c1ccc(N=Nc2ncc(s2)[N+]([O-])=O)c(C)c1</smiles> is A monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles. It has the role of dye . It has the role of allergen . It has the role of hapten . It is also related to or classified as tertiary amine  . It is also related to or classified as 1,3-thiazoles , monoazo compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 22 carbon atoms. It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F</smiles> <smiles>CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has the role of geroprotector . It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of cyclooxygenase 2 inhibitor .   It is also related to or classified as sulfonamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , toluenes .


The molecule <smiles>CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O</smiles> <smiles>CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is (2R,3S)-3-isopropylmalic acid. It is a conjugate acid of (2R,3S)-3-isopropylmalate(2-) . It is also related to or classified as 3-isopropylmalic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC</smiles> is an alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periploca laevigata and Carthamus tinctorius. It has the role of pheromone . It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>C(C(CCCCCCCCCCCCCCCCCCCC)O)(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(CCCCCCCCCCCC)O)=O</smiles> <smiles>C(C(CCCCCCCCCCCCCCCCCCCC)O)(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(CCCCCCCCCCCC)O)=O</smiles> is vGSL-like (t16:0/h22:0). It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>C1=CC([C@]2([N@@+](CCC2)([O-])C)[H])=CN=C1</smiles> <smiles>C1=CC([C@]2([N@@+](CCC2)([O-])C)[H])=CN=C1</smiles> is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the same side of the pyrrolidine ring as the pyridine substituent. The major species at pH 7.3. It is also related to or classified as (S)-nicotine N(1')-oxide  .


The molecule <smiles>[Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl</smiles> <smiles>[Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl</smiles> is an inorganic sodium salt comprising separate sodium cations and octahedral [PtCl6](2-)  anions. It has the role of NMR chemical shift reference compound . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>C1=CC([C@]2([N@+](CCC2)([O-])C)[H])=CN=C1</smiles> <smiles>C1=CC([C@]2([N@+](CCC2)([O-])C)[H])=CN=C1</smiles> is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the opposite side of the pyrrolidine ring to the pyridine substituent. The major species at pH 7.3. It is also related to or classified as (S)-nicotine N(1')-oxide  .


The molecule <smiles>C[N+](C)(C)C</smiles> <smiles>C[N+](C)(C)C</smiles> is the simplest quaternary ammonium cation, comprising a central nitrogen linked to four methyl groups. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is 16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders. It has the role of anti-inflammatory drug . It has the role of antipruritic drug . It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 21-hydroxy steroid , 20-oxo steroid , fluorinated steroid , chlorinated steroid .


The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCC/C=C\CCCCC/C=C/C(=O)O)O</smiles> <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCC/C=C\CCCCC/C=C/C(=O)O)O</smiles> is Phlebiachrysoic acid C. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[NH3+][NH3+]</smiles> <smiles>[NH3+][NH3+]</smiles> is hydrazinium(2+). It is a conjugate acid of hydrazinium(1+) . It is also related to or classified as nitrogen hydride .


The molecule <smiles>C=1(C=NC=CC1)C2[N+](CCC2)([O-])C</smiles> <smiles>C=1(C=NC=CC1)C2[N+](CCC2)([O-])C</smiles> is A tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is also related to or classified as pyridines , pyrrolidine N-oxides .


The molecule <smiles>O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@H](O)C(=O)[C@H]4C(C(=O)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C</smiles> <smiles>O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@H](O)C(=O)[C@H]4C(C(=O)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C</smiles> is Asperterpene F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC([C@]2([N+](CCC2)([O-])C)[H])=CN=C1</smiles> <smiles>C1=CC([C@]2([N+](CCC2)([O-])C)[H])=CN=C1</smiles> is A nicotine N(1')-oxide resulting from the oxidation of the pyrrolidine nitrogen of (S)-nicotine; major species at pH 7.3. Its functional parent is (S)-nicotine . It is also related to or classified as nicotine N(1')-oxide  .


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A polysaccharide that is a branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella. It is also related to or classified as polysaccharide  .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-cellohexaose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as D-cellohexaose  .


The molecule <smiles>CCC(C)CCCCCCCCCCC(O)=O</smiles> <smiles>CCC(C)CCCCCCCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid comprising tetradecanoic acid carrying a 12-methyl substituent. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid .


The molecule <smiles>OCC(O)COP([O-])(=O)OCC(O)CO</smiles> <smiles>OCC(O)COP([O-])(=O)OCC(O)CO</smiles> is an organophosphate oxoanion that is the conjugate base of glycerophosphoglycerol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O(C(=O)CCCCCCCCCCC(CC)C)C</smiles> <smiles>O(C(=O)CCCCCCCCCCC(CC)C)C</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-methyltetradecanoic acid (12-methylmyristic acid) with methanol. It has the role of plant metabolite . Its functional parent is 12-methyltetradecanoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>NCCNCCN.C1C(CCl)O1.Cl</smiles> <smiles>NCCNCCN.C1C(CCl)O1.Cl</smiles> is the hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption. It has the role of anticholesteremic drug . It is also related to or classified as hydrochloride .


The molecule <smiles>COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC</smiles> <smiles>COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC</smiles> is A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are replaced by methyl groups. It has the role of bacterial metabolite . It is also related to or classified as carotenoid ether .


The molecule <smiles>[Na+].[Na+].Cl[Pt--](Cl)(Cl)Cl</smiles> <smiles>[Na+].[Na+].Cl[Pt--](Cl)(Cl)Cl</smiles> is an inorganic sodium salt comprising separate sodium cations and square planar [PtCl4](2-) anions. It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C</smiles> is A carotenol isolated from the white tuna, or albacore tuna (Thunnus albacares). It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as carotenol .


The molecule <smiles>C(CCCCCCCCC)CCCCC(OC)=O</smiles> <smiles>C(CCCCCCCCC)CCCCC(OC)=O</smiles> is A fatty acid ester obtained by condensation of the carboxy group of pentadecanoic acid with the hydroxy group of methanol. It has the role of plant metabolite . It has the role of bacterial metabolite . Its functional parent is pentadecanoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O=C1C(O)=C2[C@](CCC(C2(C)C)=O)(C)[C@@]34[C@]1([C@H]5C(=O)O[C@@](C(=O)OC)(C)C([C@]5(C)C([C@@H]3O4)=C)=O)C</smiles> <smiles>O=C1C(O)=C2[C@](CCC(C2(C)C)=O)(C)[C@@]34[C@]1([C@H]5C(=O)O[C@@](C(=O)OC)(C)C([C@]5(C)C([C@@H]3O4)=C)=O)C</smiles> is Asperterpene D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CN\C(NCCC[C@H](N)C(O)=O)=N\C</smiles> <smiles>CN\C(NCCC[C@H](N)C(O)=O)=N\C</smiles> is A  L-arginine derivative having two methyl groups at the N(omega)- and N'(omega)-positions. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as guanidines , non-proteinogenic L-alpha-amino acid , L-arginine derivative , dimethylarginine .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)CO</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@]([C@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)CO</smiles> is A monoterpenoid indole alkaloid with forumula C21H26N2O3, isolated from the fruits of Tabernaemontana heyneana. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O</smiles> is A docosatetraenoate that is the conjugate base of lynenic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as docosatetraenoate  .


The molecule <smiles>Cc1cccc(c1)[N+]([O-])=O</smiles> <smiles>Cc1cccc(c1)[N+]([O-])=O</smiles> is A mononitrotoluene carrying a nitro group at position 3. It is also related to or classified as mononitrotoluene .


The molecule <smiles>O=C/1N2[C@@H](OCC)CC[C@H]2C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C</smiles> <smiles>O=C/1N2[C@@H](OCC)CC[C@H]2C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C</smiles> is Aspamide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CCCCCCCCCC)CCCCC(NCC(O)=O)=O</smiles> <smiles>C(CCCCCCCCCC)CCCCC(NCC(O)=O)=O</smiles> is an N-acylglycine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has the role of marine metabolite . It has the role of human metabolite . Its functional parent is hexadecanoic acid . It is a conjugate acid of N-hexadecanoylglycinate . It is also related to or classified as N-acylglycine 16:0  . It is also related to or classified as fatty amide .


The molecule <smiles>C1CCC(NC1)c1cccnc1</smiles> <smiles>C1CCC(NC1)c1cccnc1</smiles> is A pyridine alkaloid that is pyridine substituted by a piperidin-2-yl group at position 3. It has the role of nicotinic acetylcholine receptor agonist . It has the role of teratogenic agent . It has the role of plant metabolite . It is also related to or classified as piperidine alkaloid , pyridine alkaloid .


The molecule <smiles>[H]C(=O)c1ccc2ccccc2c1</smiles> <smiles>[H]C(=O)c1ccc2ccccc2c1</smiles> is A naphthaldehyde that is naphthalene substituted by a formyl group at position 2. It has the role of mouse metabolite . It is also related to or classified as naphthaldehyde .


The molecule <smiles>C(CCCCCCCCCC)CCCCC(NCC([O-])=O)=O</smiles> <smiles>C(CCCCCCCCCC)CCCCC(NCC([O-])=O)=O</smiles> is an N-acylglycinate that is the conjugate base of N-hexadecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-)  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the cartenoid ether that is the methyl ether of 3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol. It is also related to or classified as carotenoid ether .


The molecule <smiles>O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> <smiles>O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> is A beta-D-glucosiduronic acid (beta-D-glucuronide) that is a metabolite of diclofenac. It has the role of drug metabolite . Its functional parent is diclofenac .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as beta-D-glucosiduronic acid , monocarboxylic acid , secondary amino compound .