The molecule <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is the L-enantiomer of gulopyranose. It is also related to or classified as L-gulose  . It is also related to or classified as gulopyranose  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O</smiles> is A C-glycosyl compound consisting of 1,3,6,7-tetrahydroxyxanthen-9-one having a beta-D-glucosyl residue at the 6-position. It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is xanthone . It is a conjugate acid of mangiferin(1-) . It is also related to or classified as C-glycosyl compound , xanthones .


The molecule <smiles>CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O</smiles> <smiles>CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O</smiles> is valacyclovir. It has the role of antiviral drug . Its functional parent is guanine . It is also related to or classified as L-valyl ester .


The molecule <smiles>O1[C@]([C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O)(C=2C(=CC=3OC=4C=C(C(=CC4C(C3C2O)=O)O)O)[O-])[H]</smiles> <smiles>O1[C@]([C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O)(C=2C(=CC=3OC=4C=C(C(=CC4C(C3C2O)=O)O)O)[O-])[H]</smiles> is major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is the L-enantiomer of allopyranose. It is also related to or classified as allopyranose  . It is also related to or classified as L-allose  .


The molecule <smiles>CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> <smiles>CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is an oligopeptide comprising of L-threonine, L-proline, L-proline, L-alanine, glycine, L-proline, L-aspartic acid, L-valine, glycine, L-proline, and L-arginine amino acids joined in sequence by peptide linkages. It is isolated from the venoms of three species of New World pit vipers from the subfamily, Crotalinae. It has the role of bradykinin receptor antagonist . It has the role of animal metabolite . It has the role of venom . It is also related to or classified as oligopeptide  .


The molecule <smiles>OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A L-allopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-allopyranose  .


The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> is an L-allose in open-chain form. It is also related to or classified as L-allose  . It is also related to or classified as aldehydo-allose  .


The molecule <smiles>[H][C@@]12C[C@]1(C)[C@H](O)C[C@]1(C)CC[C@@]3(C)CC[C@H](C(C)C)[C@]3([H])[C@@]21[H]</smiles> <smiles>[H][C@@]12C[C@]1(C)[C@H](O)C[C@]1(C)CC[C@@]3(C)CC[C@H](C(C)C)[C@]3([H])[C@@]21[H]</smiles> is 13-epi-neoverrucosan-5beta-ol. It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as carbotetracyclic compound , organic hydroxy compound .


The molecule <smiles>O=C1NC(=NC2=C1N=CN2COCCOC(=O)C([NH3+])C(C)C)N</smiles> <smiles>O=C1NC(=NC2=C1N=CN2COCCOC(=O)C([NH3+])C(C)C)N</smiles> is valacyclovir(1+). It is a conjugate acid of valacyclovir . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CCCCCN1C=C(C(=O)CC2=CC=C(OC)C=C2)C2=CC=CC=C12</smiles> <smiles>CCCCCN1C=C(C(=O)CC2=CC=C(OC)C=C2)C2=CC=CC=C12</smiles> is A member of the class of indoles that is 1H-indole which is substituted at position 1 by a pentyl group and at position 3 by a (4-methoxyphenyl)acetyl group. It is a synthetic cannabinoid with relatively poor affinity for both CB1 (Ki = 1064 nM) and CB2 (Ki = 444 nM) receptors. It has the role of cannabinoid receptor agonist . It is also related to or classified as indoles , monomethoxybenzene , synthetic cannabinoid , aromatic ketone .


The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO</smiles> is the open chain form of D-gulose. It is also related to or classified as D-gulose  . It is also related to or classified as aldehydo-gulose  .


The molecule <smiles>CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(O)=O</smiles> <smiles>CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(O)=O</smiles> is A pyrrolidin-2-one substituted by 6-carboxyhexyl and 3-hydroxyoctyl groups at positions 1 and 2, respectively. It is a potent prostaglandin EP4 receptor agonist (Ki=35 nM). It has the role of prostaglandin receptor agonist . It is also related to or classified as secondary alcohol  .  It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>C[NH2+]CCCC(=O)c1cccnc1</smiles> <smiles>C[NH2+]CCCC(=O)c1cccnc1</smiles> is an organic cation that is the conjugate acid of pseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of pseudooxynicotine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>NC1CCCN(C1)C(=O)OCC=C</smiles> <smiles>NC1CCCN(C1)C(=O)OCC=C</smiles> is an aminopiperidine that is piperidin-3-amine substituted by a [(prop-2-en-1-yl)oxy]carbonyl group at position 1. It is also related to or classified as carbamate ester , aminopiperidine , piperidinecarboxylate ester , olefinic compound .


The molecule <smiles>NC1CCN(CC1)C(=O)C1=CC=CO1</smiles> <smiles>NC1CCN(CC1)C(=O)C1=CC=CO1</smiles> is an N-acylpiperidine that is piperidin-4-amine substituted at position 1 by a furan-2-ylcarbonyl group. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as furans , aminopiperidine , N-acylpiperidine .


The molecule <smiles>CCCCC(CC)COCCCN</smiles> <smiles>CCCCC(CC)COCCCN</smiles> is A primary aliphatic amine that is 3-aminopropan-1-ol in which the hydroxy group is replaced by a (2-ethylhexyl)oxy group. Its functional parent is 3-aminopropan-1-ol . It is also related to or classified as primary aliphatic amine  . It is also related to or classified as ether  . It is also related to or classified as primary amino compound .


The molecule <smiles>S1N=S=N1</smiles> <smiles>S1N=S=N1</smiles> is an inorganic heterocyclic compound with formula N2S2 and consisting of alternating sulfur and nitrogen atoms making up a 4-membered ring structure that is virtually square and planar. It is shock-sensitive and decomposes explosively above 30degreeC. It is also related to or classified as sulfur molecular entity , inorganic heterocyclic compound , nitride .


The molecule <smiles>COC(=O)CCCCCCCC(=O)OC</smiles> <smiles>COC(=O)CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester that is nonanedioic acid in which both carboxy groups are replaced by methoxycarbonyl groups. It has the role of plant metabolite . Its functional parent is nonanedioic acid . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as diester  .


The molecule <smiles>N[C@H]1CCSC1=O</smiles> <smiles>N[C@H]1CCSC1=O</smiles> is A thiolactone arising from formal condensation of the mercapto (sulfanyl) and carboxylic acid groups of L-homocysteine. It has the role of human metabolite . Its functional parent is L-homocysteine . It is also related to or classified as tetrahydrothiophenes , thiolactone .


The molecule <smiles>COC(=O)CCCCCCCCC(=O)OC</smiles> <smiles>COC(=O)CCCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester that is sebacic acid  in which both carboxy groups are replaced by methoxycarbonyl groups. It has the role of plant metabolite . It has the role of plasticiser . Its functional parent is sebacic acid . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as diester  .


The molecule <smiles>[O-][Mo]1(=O)O[Mo]([O-])(=O)O[Mo](=O)(=O)O1</smiles> <smiles>[O-][Mo]1(=O)O[Mo]([O-])(=O)O[Mo](=O)(=O)O1</smiles> is cyclo-nonaoxidotrimolybdate(2-). It is also related to or classified as inorganic aromatic compound , molybdenum oxide .


The molecule <smiles>CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(=O)OC</smiles> <smiles>CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 8(9)-EET with methanol. Its functional parent is 8,9-EET .  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as polyunsaturated fatty ester .


The molecule <smiles>C[NH2+]CCCC(=O)c1ccc(O)nc1</smiles> <smiles>C[NH2+]CCCC(=O)c1ccc(O)nc1</smiles> is an organic cation that is the conjugate acid of 6-hydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of 6-hydroxypseudooxynicotine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H]C(=O)\C=C\C=C\C=C/CC</smiles> <smiles>[H]C(=O)\C=C\C=C\C=C/CC</smiles> is A nona-2,4,6-trienal in which the double bonds at positions 2 and 4 adopt trans-configuration and the double bond at position 6 adopts cis-configuration. It has the role of pheromone . It has the role of flavouring agent . It has the role of animal metabolite . It is also related to or classified as nona-2,4,6-trienal  .


The molecule <smiles>C[NH2+]CCCC([O-])=O</smiles> <smiles>C[NH2+]CCCC([O-])=O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of 4-(methylamino)butyric acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(O)(C[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>CC(O)(C[C@H](N)C(O)=O)C(O)=O</smiles> is A 4-hydroxy-4-methylglutamic acid that has L-configuration. It has the role of metabolite . It is also related to or classified as 4-hydroxy-4-methylglutamic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-glutamic acid derivative .


The molecule <smiles>CC(O)(CC(N)C(O)=O)C(O)=O</smiles> <smiles>CC(O)(CC(N)C(O)=O)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is glutamic acid substituted by a hydroxy and a methyl group at position 4.   It is also related to or classified as tertiary alcohol  . It is also related to or classified as glutamic acid derivative , hydroxy-amino acid , amino dicarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CNC[C@H](O)c1ccc(O)c(O)c1</smiles> <smiles>CNC[C@H](O)c1ccc(O)c(O)c1</smiles> is the R-enantiomer of adrenaline. It is a hormone secreted by the adrenal glands resulting in the 'fight-or-flight' response. It has the role of hormone . It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It has the role of alpha-adrenergic agonist . It has the role of vasodilator agent . It has the role of adrenergic agonist . It has the role of mydriatic agent . It has the role of vasoconstrictor agent . It has the role of mouse metabolite . It is also related to or classified as 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol  .


The molecule <smiles>O=C1SCCC1[NH3+]</smiles> <smiles>O=C1SCCC1[NH3+]</smiles> is L-homocysteine thiolactone(1+). It is a conjugate acid of L-homocysteine thiolactone . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>Oc1ccc(\C=C\C2=CC(=O)C3(O2)C(=Cc2cc(O)c(O)cc32)c2cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o2)cc1O</smiles> <smiles>Oc1ccc(\C=C\C2=CC(=O)C3(O2)C(=Cc2cc(O)c(O)cc32)c2cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o2)cc1O</smiles> is an organic heterotricyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has the role of fungal metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as polyphenol , organic heterotricyclic compound , oxaspiro compound .


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO</smiles> is a diastereoisomeric mixture of aloin A (barbaloin) and aloin B (isobarbaloin), which have similar properties. It is a bitter-tasting, yellow-brown colored compound found in the exudate of at least 68 Aloe species at levels of up to 6.6% of leaf dry weight (making between 3% and 35% of the total exudate), and in another 17 species at indeterminate levels. It is used as a stimulant-laxative, treating constipation by inducing bowel movements. It has a role as a laxative and an EC 1.14.18.1 (tyrosinase) inhibitor. It contains an aloin A and an aloin B.


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


The molecule <smiles>Oc1ccc(cc1O)[C@H]1Oc2cc3\C=C\c4cc(O)c(O)cc4-c4c(O)cc(oc4=O)[C@@H]4[C@H](Oc5cc(\C=C\c6cc(O)c(O)cc6-c6c(O)cc(oc6=O)[C@H]1c2c(=O)o3)oc(=O)c45)c1ccc(O)c(O)c1</smiles> <smiles>Oc1ccc(cc1O)[C@H]1Oc2cc3\C=C\c4cc(O)c(O)cc4-c4c(O)cc(oc4=O)[C@@H]4[C@H](Oc5cc(\C=C\c6cc(O)c(O)cc6-c6c(O)cc(oc6=O)[C@H]1c2c(=O)o3)oc(=O)c45)c1ccc(O)c(O)c1</smiles> is A  macrocycle isolated from the fungus Phellinus igniarius and has been shown to exhibit antioxidant activity. It has the role of antioxidant . It has the role of fungal metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , furopyran .


The molecule <smiles>CC[C@H](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 a 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (S)-2-methylbutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-2-methylbutanoyl-CoA.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O</smiles> is A homodetic cyclic peptide isolated from a marine sponge Phakellia sp. It exhibits cytotoxic activity against murine P388 lymphocytic leukemia cells and moderate cancer cell growth inhibitory activity against a panel of human cancer cells. It has the role of metabolite . It is also related to or classified as sulfoxide  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\\2[C@@H](C=C3/C2=C\\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)O)NC)O)O</smiles> is a naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has a role as an antineoplastic agent. It is a monosaccharide derivative, a cyclopentacyclononaoxirene, a D-galactosaminide, a dioxolane and a naphthoate ester.


The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C/C=O)/C)O)(C)C</smiles> is an enal that is (+)-abscisic aldehyde in which the double bonds at position 2 and 4 have trans-configuration. It is an enal, an apo carotenoid sesquiterpenoid, a member of cyclohexenones and an enone.


The molecule <smiles>CCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1</smiles> <smiles>CCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1</smiles> is A macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a pentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has the role of antifungal agent . It has the role of Penicillium metabolite . It is also related to or classified as lactam  . It is also related to or classified as macrolide antibiotic , aromatic ether .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,11E,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 10-hydroxy substituent. It has a role as a metabolite.


The molecule <smiles>[O-][F+][O-]</smiles> <smiles>[O-][F+][O-]</smiles> is A monovalent inorganic anion obtained by deprotonation of fluorous acid. It is also related to or classified as fluorine oxide , fluorine oxoanion , monovalent inorganic anion .


The molecule <smiles>CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1</smiles> <smiles>CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1</smiles> is A macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a (2R)-2-hydroxypentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the  pathogenic fungal strain Candida albicans TIMM1768. It has the role of antifungal agent . It has the role of Penicillium metabolite . It is also related to or classified as lactam  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as macrolide antibiotic , aromatic ether .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 8-carboxyoctanoyl respectively. It has a role as a PPARgamma agonist. It derives from a nonanedioic acid. It is a conjugate acid of a 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine(1-).


The molecule <smiles>CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-crizotinib. The active (R)-enantiomer acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer. It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an ent-crizotinib and a crizotinib.


The molecule <smiles>CC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1O</smiles> <smiles>CC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1O</smiles> is Peucedanone. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O</smiles> is a fructopyranose having D-configuration. It has a role as a sweetening agent. It is a fructopyranose, a D-fructose and a cyclic hemiketal.


The molecule <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5</smiles> <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6R,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)=CCc1cc(ccc1OS(O)(=O)=O)\C=C\C(O)=O</smiles> <smiles>CC(C)=CCc1cc(ccc1OS(O)(=O)=O)\C=C\C(O)=O</smiles> is Petasiformin A. It has the role of metabolite . It is also related to or classified as cinnamic acids .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)O)O)N</smiles> is the 5'-selenonooxyphosphate ester of adenosine. It has a role as a mouse metabolite. It contains a selenono group. It derives from an adenosine.


The molecule <smiles>[H][C@]12C\C([C@@H](O)[C@]3([H])O[C@]13C[C@@H](O2)C(C)(C)O)=C\C=C(C)C</smiles> <smiles>[H][C@]12C\C([C@@H](O)[C@]3([H])O[C@]13C[C@@H](O2)C(C)(C)O)=C\C=C(C)C</smiles> is Pestalotheol C. It has the role of metabolite . It is also related to or classified as oxacycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is 17beta-estradiol substituted by a beta-hydroxy group at position 16. It has a role as a human xenobiotic metabolite and an anti-inflammatory drug. It is a 16beta-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.


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)C=CCCCC([O-])=O</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)C=CCCCC([O-])=O</smiles> is pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CCCCCCCCCCCCC\C=C\C(=O)CC(O)COC(C)=O</smiles> <smiles>CCCCCCCCCCCCC\C=C\C(=O)CC(O)COC(C)=O</smiles> is Persenone B. It has the role of metabolite . It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>C[C@]12CCCC([C@@H]1C[C@H](C(=C)[C@@H]2CC[C@](C)(C=C)O)OO)(C)C</smiles> is a labdane diterpenoid that is labda-8(17),14-diene substituted by a (R)-hydroxy group at position 13 and an alpha-hydroperoxy group at position 7. Isolated from the aerial parts of Aster spathulifolius, it exhibits moderate cytotoxicity against human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a peroxol and a tertiary alcohol.


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O</smiles> is Persenone A. It has the role of metabolite . It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)NC3=CC4=CC=CC=C4C=C3)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-phenylalanyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.


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


The molecule <smiles>[H][C@@]12C[C@]34N(C)[C@@H](CC(C)=O)C[C@]3(CC(=O)[C@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12C[C@]34N(C)[C@@H](CC(C)=O)C[C@]3(CC(=O)[C@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> is Periglaucine D. It has the role of metabolite . It is also related to or classified as isoquinoline alkaloid .


The molecule <smiles>C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O</smiles> is a phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist and a second generation antipsychotic. It is a phenylindole, an organofluorine compound, an organochlorine compound, a heteroarylpiperidine and an imidazolidinone.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(O)C3=O)C4=CC(O)=C(O)C=C4)=C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(O)C3=O)C4=CC(O)=C(O)C=C4)=C2)CO</smiles> is patulitrin. 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(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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>[H][C@@]12C[C@]34N(C)C(=O)C[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12C[C@]34N(C)C(=O)C[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> is Periglaucine C. It has the role of metabolite . It is also related to or classified as isoquinoline alkaloid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the GalNAc anomeric carbon is alpha. It has a role as an epitope.


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)c1ccc(O)cc1</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)c1ccc(O)cc1</smiles> is tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Malvidin-3-O-(6-p-coumaroyl)glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> is Periglaucine B. It has the role of metabolite . It is also related to or classified as isoquinoline alkaloid .


The molecule <smiles>CCCC</smiles> is a straight chain alkane composed of 4 carbon atoms. It has a role as a food propellant and a refrigerant. It is a gas molecular entity and an alkane.


The molecule <smiles>C(CCl)P(=O)(O)O</smiles> is a phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom. It has a role as a plant growth regulator.


The molecule <smiles>[H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> is Periglaucine A. It has the role of metabolite . It is also related to or classified as isoquinoline alkaloid .


The molecule <smiles>CCCCC(CC)COS(=O)(=O)[O-]</smiles> is a organosulfate oxoanion that is the conjugate base of 2-ethylhexyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-ethylhexyl sulfate.


The molecule <smiles>COc1cc(O)c2c(oc(C)cc2=O)c1C(O)CC(C)=C</smiles> <smiles>COc1cc(O)c2c(oc(C)cc2=O)c1C(O)CC(C)=C</smiles> is Performone B. It has the role of metabolite . It is also related to or classified as chromones .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O</smiles> is the pyranose form of D-galactosamine. It has a role as a toxin. It is a D-galactosamine and a primary amino compound. It derives from a D-galactopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-galactopyranose.


The molecule <smiles>CCCCCCCCC1=C(CCCCCCC(O)=O)C1</smiles> <smiles>CCCCCCCCC1=C(CCCCCCC(O)=O)C1</smiles> is A long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as cyclopropenyl fatty acid , monounsaturated fatty acid .


The molecule <smiles>C1=C(C(=O)NC(=O)N1)C(=O)[O-]</smiles> is the conjugate base of uracil-5-carboxylic acid; major species at pH 7.3. It is a conjugate base of a uracil-5-carboxylic acid.


The molecule <smiles>C[C@@H](N[C@@H](CCCCN)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](N[C@@H](CCCCN)C(O)=O)C(O)=O</smiles> is the N(2)-(R)-1-carboxyethyl derivative of L-lysine. It is also related to or classified as L-lysine derivative , amino acid opine .


The molecule <smiles>C1(C=CC=C(O1)CCCCC)=O</smiles> <smiles>C1(C=CC=C(O1)CCCCC)=O</smiles> is 6-n-Pentyl-alpha-pyrone. It has the role of metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(=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 a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3Z,6Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3Z,6Z)-dodecadienoyl-CoA.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> is Peonidin 3-(6''-caffeylgucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](CO)O</smiles> is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (R,R)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol.


The molecule <smiles>COc1ccc(COC(=O)[C@@H](N)C(C)(C)O)c2nc3cccc(C(O)=O)c3nc12</smiles> <smiles>COc1ccc(COC(=O)[C@@H](N)C(C)(C)O)c2nc3cccc(C(O)=O)c3nc12</smiles> is Pelagiomicin A. It has the role of metabolite . It is also related to or classified as phenazines .


The molecule <smiles>CC(C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl</smiles> is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the phenyl group is substituted at the para position by a (6-chloroquinoxalin-2-yl)oxy group. It is a quinoxaline derivative, an aromatic ether, a monocarboxylic acid and an organochlorine compound.


The molecule <smiles>C1[C@H]([C@@H]2[C@@H](C(=O)N1)[NH+]=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCC[NH3+])[NH3+])O</smiles> is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups. It has a role as an antimicrobial agent. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin F.


The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1O</smiles> <smiles>CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1O</smiles> is A pentahydroxyflavone that is flavone substituted with hydroxy groups at positions 3, 5, 7, 3' and 4' and prenyl groups at positions 6 and 5'. Isolated from Broussonetia papyrifera, it exhibits inhibitory activity against phospholipase A2 and tyrosinase. It has the role of metabolite . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor .  It is also related to or classified as 3'-hydroxyflavonoid  . It is also related to or classified as flavonols  . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3(CCC(=C3CCC2=C)C(C)C)C</smiles> is a diterpene that has a dicyclopenta[a,d]cyclooctane skeleton containing a double bond at the 6a-7 position and which is substituted by methyl groups at positions 1 and 9a, a methylene group at position 4 and an isopropyl group at position 7 (the 1R,3aR,9aS,10aR isomer). A precursor for sordaricin, the aglycone of sodarin found in Sordaria araneosa. It has a role as a fungal metabolite. It is a diterpene, an organic tricyclic compound and an olefinic compound.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-37855. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@]3([H])[C@@]4(CC1=C)CC(=O)[C@]1([H])[C@@]5(C)C[C@@H](C[C@@]31[C@]([H])(N(C)C5)[C@@]4([H])C2=O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@]3([H])[C@@]4(CC1=C)CC(=O)[C@]1([H])[C@@]5(C)C[C@@H](C[C@@]31[C@]([H])(N(C)C5)[C@@]4([H])C2=O)OC(C)=O</smiles> is Panicutine. It has the role of metabolite . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>CN1CN(C(=S)SC1)C</smiles> is a dithiocarbamic ester that is 1,3,5-thiadiazinane with a thione moiety at position 2 and in which the hydrogens attached to the nitrogens are replaced by methyl groups. A fungicide, herbicide and nematicide, it is used prior to sowing or planting for the control of soil fungi, nematodes, bacteria and germinating weeds, and as fumigant for poultry litter and eggs to control Salmonella. It is a non-ozone-depleting alternative to methyl bromide. It has a role as a herbicide, a nematicide, an antibacterial agent and an antifungal agrochemical. It is a dithiocarbamic ester and a thiadiazinane.


The molecule <smiles>COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1</smiles> <smiles>COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1</smiles> is Panduratin A. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O</smiles> is a flavanone glycoside that is carthamidin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite. It is a flavanone glycoside, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a carthamidin.


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)C(O)=C(O)C4)CO</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)C(O)=C(O)C4)CO</smiles> is Myricetin 3,3'-digalactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CSCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin. It derives from a propylglucosinolate. It is a conjugate base of a glucoiberverin.


The molecule <smiles>CC1Oc2cc(O)c3c(oc4c(O)cccc4c3=O)c2C1(C)C</smiles> <smiles>CC1Oc2cc(O)c3c(oc4c(O)cccc4c3=O)c2C1(C)C</smiles> is A member of the class of xanthones that is a tetracyclic compound 1,2-dihydro-6H-furo[2,3-c]xanthen-6-one substituted by hydroxy groups at positions 5 and 10 and methyl groups at positions 1,1 and 2. It has been isolated from Calophyllum pauciflorum and Garcinia vieillardii. It has the role of plant metabolite . It is also related to or classified as polyphenol , organic heterotetracyclic compound , xanthones .


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)CO)CO)O)CO)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear heptasaccharide. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](O)C=C</smiles> <smiles>CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](O)C=C</smiles> is panaxydol. It is also related to or classified as epoxide  . It is also related to or classified as acetylenic compound  . It is also related to or classified as olefinic compound .


The molecule <smiles>CCCCCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of (9Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-heptadecenoic acid.


The molecule <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(O)[C@H]6O)CO</smiles> <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(O)[C@H]6O)CO</smiles> is Isorhamnetin 3-glucosyl-(1->2)-galactoside-7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCC\C=C/CC#CC#C[C@H](O)C=C</smiles> <smiles>CCCCCCC\C=C/CC#CC#C[C@H](O)C=C</smiles> is Panaxynol. It has the role of metabolite . It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)N)N)NC(=O)N2</smiles> is an amino acid amide formed by amidation of the carboxy function of biocytin: a fluorogenic reagent for specific C-terminal labelling of peptides and proteins by carboxypeptidase Y catalyzed transpeptidation reactions. It derives from a biocytin.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CCCCC5</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CCCCC5</smiles> is 1-[(3R,9S,10R)-9-[[cyclohexylmethyl(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-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSCCCCCCC[C@@H](C(=O)O)NO</smiles> is an N-hydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxypentahomomethionine. It is a conjugate acid of a N-hydroxy-L-pentahomomethioninate.


The molecule <smiles>CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)\C(C)=C\C[C@H](OC(=O)[C@H](C)N(C)C1=O)[C@H](C)[C@H](O)CCCC#C</smiles> <smiles>CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)\C(C)=C\C[C@H](OC(=O)[C@H](C)N(C)C1=O)[C@H](C)[C@H](O)CCCC#C</smiles> is A 24-membered cyclodepsipeptide isolated from the cyanobacterium, Lyngbya sp. It exhibits strong cytotoxicity against KB human nasopharyngeal carcinoma cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>CC1=NCCC1</smiles> is a member of the class of pyrrolines that is 1-pyrroline substituted at position 2 by a methyl group. It is an imine and a pyrroline. It is a conjugate base of a 2-methyl-1-pyrrolinium.


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@@]([H])(O4)[C@@]23COC(=O)c1ccccc1</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@@]([H])(O4)[C@@]23COC(=O)c1ccccc1</smiles> is Paeonin B. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>C1=CC=C(C=C1)C(CO)C(=O)O</smiles> is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has a role as a human xenobiotic metabolite. It derives from a propionic acid and a hydratropic acid. It is a conjugate acid of a tropate.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC/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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z)-icosadienoyl-CoA.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6R,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@@]([H])(O4)[C@@]23COC(=O)c1ccccc1</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@@]([H])(O4)[C@@]23COC(=O)c1ccccc1</smiles> is Paeonin A. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@H](C)O)C2=CO1)C)Cl</smiles> is an azaphilone that is the 5'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.


The molecule <smiles>C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)O</smiles> is a carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the alpha-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester). It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carboxamide, a valine derivative, a valinamide fungicide and a benzothiazole fungicide.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is the prostaglandin F that is the 11-epimer of prostaglandin F2alpha. It has a role as a human metabolite. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 11-epi-prostaglandin F2alpha(1-).


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


The molecule <smiles>[H][C@]12CC(=O)O[C@@]1(CC(C)=O)OC[C@@H]2COC(=O)c1ccccc1</smiles> <smiles>[H][C@]12CC(=O)O[C@@]1(CC(C)=O)OC[C@@H]2COC(=O)c1ccccc1</smiles> is Paeonilide. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.


The molecule <smiles>C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)NC=O</smiles> is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of N(alpha)-formyl-L-lysine. It is a glyco-amino acid, a fructosamine and a member of formamides.


The molecule <smiles>CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](C=O)C(C)C</smiles> <smiles>CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](C=O)C(C)C</smiles> is Paecilopeptin. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>C[C@@H]1[C@@H](CCC2=CC[C@H](C[C@]12C)C(=C)C)O</smiles> is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 3alpha-hydroxy substituent. It has a role as a plant metabolite. It derives from a (+)-5-epi-aristolochene.


The molecule <smiles>NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is an amino acid opine resulting from the formal reductive condensation of the amino group of L-arginine with the keto group of 2-oxopentanedioic acid. It is a conjugate acid of D-nopalinate(1-) . It is also related to or classified as guanidines , tricarboxylic acid , secondary amino compound , amino acid opine , L-arginine derivative , D-glutamic acid derivative .


The molecule <smiles>[H][C@]12CC[C@](C)(O)[C@@]3([H])C[C@]3([H])[C@@](C)(CCC3OC3(C)C)CC[C@]1(C)O2</smiles> <smiles>[H][C@]12CC[C@](C)(O)[C@@]3([H])C[C@]3([H])[C@@](C)(CCC3OC3(C)C)CC[C@]1(C)O2</smiles> is Pacificin L(rel). It has the role of metabolite . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O</smiles> is a quercetin O-glucoside in which a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl residue is attached respectively via a glycosidic linkage at positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a beta-D-glucoside and a quercetin O-glucoside.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)N</smiles> is a tripeptide formed from L-serine, L-leucine and L-serine residues joined in sequence by peptide linkages. It derives from a L-serine and a L-leucine.


The molecule <smiles>NC(CC(O)CNC(N)=N)C(O)=O</smiles> <smiles>NC(CC(O)CNC(N)=N)C(O)=O</smiles> is A hydroxyarginine in which the hydroxy group is located at position 4.  It is also related to or classified as secondary alcohol  . It is also related to or classified as guanidines , hydroxyarginine , non-proteinogenic alpha-amino acid .


The molecule <smiles>[H][C@]12C[C@]1([H])[C@@](C)(CCC=C(C)C)CC\C(C)=C\[C@@H](C[C@]2(C)O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@]1([H])[C@@](C)(CCC=C(C)C)CC\C(C)=C\[C@@H](C[C@]2(C)O)OC(C)=O</smiles> is Pacificin K(rel). It has the role of metabolite . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>C[C@H](C[NH3+])C(=O)[O-]</smiles> is zwitterionic form of (R)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is an amino acid zwitterion and a 3-aminoisobutanoic acid zwitterion. It is a tautomer of a (R)-3-aminoisobutyric acid.


The molecule <smiles>CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO</smiles> <smiles>CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-1-oxoethyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C(O)C3C2=O)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(O)[C@H]6O)CO</smiles> <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C(O)C3C2=O)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(O)[C@H]6O)CO</smiles> is Gossypetin 3-sophoroside-8-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12C[C@]1([H])[C@@](C)(CCC(OO)C(C)=C)CC\C(C)=C\[C@@H](C[C@]2(C)O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@]1([H])[C@@](C)(CCC(OO)C(C)=C)CC\C(C)=C\[C@@H](C[C@]2(C)O)OC(C)=O</smiles> is Pacificin H(rel). It has the role of metabolite . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)NC(=O)C)O</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a N-acetylsphingosine and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3OC)OC)OC)O</smiles> is a monohydroxyflavone that is flavone with a hydroxy substituent at position 5 and methoxy groups at positions 7, 2', 4' and 5'. Isolated from Calliandra californica, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a monohydroxyflavone and a tetramethoxyflavone.


The molecule <smiles>[H][C@]12CC[C@](C)(O)[C@@]3([H])C[C@]3([H])[C@](C)(CC[C@]1(C)O2)C\C=C\C(C)(C)OO</smiles> <smiles>[H][C@]12CC[C@](C)(O)[C@@]3([H])C[C@]3([H])[C@](C)(CC[C@]1(C)O2)C\C=C\C(C)(C)OO</smiles> is Pacificin C(rel). It has the role of metabolite . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.[Br-]</smiles> is a quaternary ammonium salt that is the bromide salt of umeclidinium. Used in combination with vilanterol for long-term maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist. It is a quaternary ammonium salt and an organic bromide salt. It contains an umeclidinium.


The molecule <smiles>CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> <smiles>CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> is A member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 4 and 2', a prenyl group at position 3' and a beta-D-glucopyranosyloxy group at position 4'. Isolated from the stem barks of Maclura tinctoria, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is trans-chalcone . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol , monosaccharide derivative .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 20:2 in which the acyl group is specified as (11Z,14Z)-icosadienoyl and is located at position 1. It derives from an (11Z,14Z)-icosadienoic acid.


The molecule <smiles>C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.O.[Br-]</smiles> is a hydrate that is the monohydrate form of tiotropium bromide. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.


The molecule <smiles>COC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c12</smiles> <smiles>COC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c12</smiles> is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by hydroxy groups at positions 7, 8 and 9, oxo groups at positions 3 and 5 and a methoxycarbonyl group at position 1. Isolated from  Phyllanthus urinaria and Phyllanthus niruri, it exhibits vasorelaxant activity. It has the role of metabolite . It has the role of vasodilator agent . It has the role of radical scavenger . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of platelet aggregation inhibitor . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It is also related to or classified as delta-lactone  .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C80 alpha-mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate.


The molecule <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC(=O)c1ccc(N)cc1CC(O)C(C)(C)O</smiles> <smiles>COC(=O)c1ccc(N)cc1CC(O)C(C)(C)O</smiles> is A benzoate ester that is methyl 4-aminobenzoate substituted by a 2,3-dihydroxy-3-methylbutyl group at position 2. It is isolated from the wood-decayed fungus Xylaria sp.BCC9653 and exhibits potent cytotoxicity against African green monkey kidney fibroblast (Vero) cells. It has the role of metabolite . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic amine , benzoate ester , primary amino compound .


The molecule <smiles>N(=O)[O-].[Na+]</smiles> is an inorganic sodium salt having nitrite as the counterion. Used as a food preservative and antidote to cyanide poisoning. It has a role as an antimicrobial food preservative, an antihypertensive agent, a food antioxidant, a poison and an antidote to cyanide poisoning. It is a nitrite salt and an inorganic sodium salt.


The molecule <smiles>COCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> <smiles>COCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6R,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C=C4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C)CC[C@]6([C@@]5(C[C@@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC</smiles> is a steroid lactone isolated from Elaeodendron tangenala and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.


The molecule <smiles>COC(=O)c1cc(O)c(O)c(CC=C(C)C)c1</smiles> <smiles>COC(=O)c1cc(O)c(O)c(CC=C(C)C)c1</smiles> is A benzoate ester that is methyl benzoate substituted by hydroxy groups at positions 3 and 4 and a prenyl group at position 5. Isolated from Piper glabratum and Piper acutifolium, it exhibits antileishmanial activity. It has the role of metabolite . It has the role of antileishmanial agent . It is also related to or classified as methyl ester  . It is also related to or classified as catechols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)O)O</smiles> is a 9-HODE in which the 9-hydroxy group has R-stereochemistry. It is a conjugate acid of a 9(R)-HODE(1-). It is an enantiomer of a 9(S)-HODE.


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)CCCCO</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)CCCCO</smiles> is an acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has the role of metabolite . It has the role of hepatoprotective agent . Its functional parent is 3,5-di-O-caffeoyl quinic acid . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cinnamate ester .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a lysophosphatidylinositol 16:0(1-). It is a conjugate base of a 1-hexadecanoyl-sn-glycero-3-phospho-D-myo-inositol.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C=5C=C(O[C@@H]6OC([C@@H](O)C(O)C6O)CO)C(O)=C(OC)C5)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C=5C=C(O[C@@H]6OC([C@@H](O)C(O)C6O)CO)C(O)=C(OC)C5)CO</smiles> is Laricitrin 3,7,5'-triglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O</smiles> is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. It has a role as a mycotoxin, an immunosuppressive agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor, a proteasome inhibitor and an antifungal agent. It is an organic disulfide, a pyrazinoindole, an organic heterotetracyclic compound and a dipeptide.


The molecule <smiles>[H][C@@]12CCCN1C(=O)C1=C[C@]3([C@H](C=C(C)C)N1C2=O)C(=O)Nc1cc(OC)ccc31</smiles> <smiles>[H][C@@]12CCCN1C(=O)C1=C[C@]3([C@H](C=C(C)C)N1C2=O)C(=O)Nc1cc(OC)ccc31</smiles> is an indole alkaloid isolated from a marine-derived fungal strain Aspergillus sydowii PFW1-13 and has been shown to exhibit cytotoxic activity. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as indolones , aromatic ether , azaspiro compound , indole alkaloid .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages.


The molecule <smiles>N[C@@H](CCCN\C(N)=N\O)C(O)=O</smiles> <smiles>N[C@@H](CCCN\C(N)=N\O)C(O)=O</smiles> is N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine. It is also related to or classified as N(5)-[amino(hydroxyimino)methyl]-L-ornithine  . It is also related to or classified as N(5)-[(E)-amino(hydroxyimino)methyl]ornithine  .


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


The molecule <smiles>CO\C(=C/C(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC)c1ccccc1</smiles> <smiles>CO\C(=C/C(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC)c1ccccc1</smiles> is A member of the class of chalcones that is chalcone substituted by methoxy groups at positions 2', 6' and 7 and a dimethylpyrano ring substituted across positions 3' and 4'. Isolated from Pongamia pinnata, it has been found to induce quinone reductase. It has the role of metabolite . It is also related to or classified as chalcones  . It is also related to or classified as enol ether  .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3C2=CC(=O)CC3(C)C)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols and a tricyclic diterpenoid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytetracosanoic acid (also known as 2-hydroxylignoceric or cerebronic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 24:0. It derives from a tetracosanoate. It is a conjugate base of a cerebronic acid.


The molecule <smiles>COc1ccc(cc1\C=C\C=O)-c1cc(CC=C)ccc1O</smiles> <smiles>COc1ccc(cc1\C=C\C=O)-c1cc(CC=C)ccc1O</smiles> is A lignan that consists of cinnamaldehyde substituted by a methoxy group at position 2 and a 4-allylphenolic group at position 5. Isolated from Magnolia obovata, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is (E)-cinnamaldehyde . It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as lignan  .  It is also related to or classified as enal  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)O)NC(=O)C)O)O</smiles> is an amino hexasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a branched sequence, with one phosphate group attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@@]12C[C@@]3(OC)C=C4C(=O)c5c(O)c6C=CC(C)(C)Oc6c(CC=C(C)C)c5O[C@@]14[C@@](CC=C(C)C)(OC2(C)C)C3=O</smiles> <smiles>[H][C@@]12C[C@@]3(OC)C=C4C(=O)c5c(O)c6C=CC(C)(C)Oc6c(CC=C(C)C)c5O[C@@]14[C@@](CC=C(C)C)(OC2(C)C)C3=O</smiles> is an organic heterohexacyclic compound that is deoxymorellin substituted by a methoxy group at position 7. Isolated from Garcinia hanburyi, it exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is morellin .  It is also related to or classified as phenols  . It is also related to or classified as polycyclic cage , cyclic ether , cyclic ketone , organic heterohexacyclic compound .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N=C(NC2=O)N</smiles> is an organophosphate oxoanion that is a penta-anionic form of guanosine 3',5'-bis(diphosphate). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a guanosine 3',5'-bis(diphosphate). It is a conjugate acid of a guanosine 3',5'-bis(diphosphate)(6-).


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is (6S,7S,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5</smiles> is N-[(3R,9S,10R)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C(C=C([C@@H](C2=CC=CC=C2)C=C)C(C1)=O)=O)OC</smiles> <smiles>C=1(C(C=C([C@@H](C2=CC=CC=C2)C=C)C(C1)=O)=O)OC</smiles> is A member of the class of 1,4-benzoquinones that is p-benzoquinone substituted by a methoxy group at position 2 and a 1-phenylallyl group at position 5. Isolated from the heartwood of Dalbergia louveli, it exhibits antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as enol ether  .


The molecule <smiles>C1[C@H]([C@@H]([C@@](OC1C(=O)[O-])(COP(=O)([O-])[O-])O)O)O</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and phosphate OH groups of (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)C5=CC=CC=C5</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)C5=CC=CC=C5</smiles> is N-[[(3S,9S,10S)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-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-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl</smiles> is an organochlorine compound with insecticidal activity. It has a role as a persistent organic pollutant and an insecticide. It is an organochlorine compound and a cyclic ketone.


The molecule <smiles>CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2</smiles> is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and dimethylamino groups, respectively. It has four possible diastereoisomers; the opioid analgesic drug tilidine is a racemate comprising the two trans diastereoisomers. It is an amino acid ester, a tertiary amino compound and an ethyl ester. It derives from an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate.


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC)O2</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC)O2</smiles> is A triterpene glycoside that consists of 25-O-methoxycimigenol attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the rhizomes of Cimicifuga racemosa, it exhibits cytotoxic activities. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is cimigenol . It is also related to or classified as secondary alcohol  .   It is also related to or classified as alpha-L-arabinopyranoside  . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\\Cl)F)F</smiles> is a cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-methylbenzyl alcohol. It is a cyclopropanecarboxylate ester, an organofluorine compound and an organochlorine compound.


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C</smiles> is a tetrahydroxyflavanone having the hydroxy groups at the 2'-, 4'-, 5- and 7-positions and a prenyl group at 8-position. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin. It is a conjugate acid of a leachianone G(1-).


The molecule <smiles>[H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1C(=O)OC)c23</smiles> <smiles>[H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1C(=O)OC)c23</smiles> is an aporphine alkaloid that is laurolistine with a N-methoxycarbonyl group. Isolated from the aerial parts of Litsea cubeba, it exhibits antimicrobial activities. It has the role of antimicrobial agent . It has the role of plant metabolite . Its functional parent is laurolistine .  It is also related to or classified as carboxylic ester  . It is also related to or classified as phenols  . It is also related to or classified as aporphine alkaloid , aromatic ether .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O</smiles> is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 4 via a glycosidic linkage. It has a role as a metabolite. It is an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, an anthracycline antibiotic, a member of tetracenequinones, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a conjugate base of a rhodomycin D(1+).


The molecule <smiles>COc1cnc2ccc(=O)n3c4ccccc4c1c23</smiles> <smiles>COc1cnc2ccc(=O)n3c4ccccc4c1c23</smiles> is an indole alkaloid that is the 1-methoxy derivative of canthinone. Isolated from Ailanthus altissima and Leitneria floridana, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . Its functional parent is canthin-6-one . It is also related to or classified as aromatic ether , organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>CC(C)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of leucine. It has a role as a plant metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a leucine and a L-alpha-amino acid. It is a conjugate base of a L-leucinium. It is a conjugate acid of a L-leucinate. It is an enantiomer of a D-leucine. It is a tautomer of a L-leucine zwitterion.


The molecule <smiles>C(\N)(=N/O)/NCCC[C@H](N)C(=O)O</smiles> <smiles>C(\N)(=N/O)/NCCC[C@H](N)C(=O)O</smiles> is an N(5)-[amino(hydroxyimino)methyl]-L-ornithine in which the double bond has Z-configuration. It is also related to or classified as N(5)-[amino(hydroxyimino)methyl]-L-ornithine  . It is also related to or classified as N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine  .


The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of petroselinic acid with ammonia. It derives from a petroselinic acid.


The molecule <smiles>COc1ccc2c3ccnc4ccc(=O)n(c2c1)c34</smiles> <smiles>COc1ccc2c3ccnc4ccc(=O)n(c2c1)c34</smiles> is an indole alkaloid that is the 9-methoxy derivative of canthin-6-one. Isolated from Eurycoma longifolia and Simaba multiflora, it exhibits cytotoxic activity towards human cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antiplasmodial drug . Its functional parent is canthin-6-one . It is also related to or classified as aromatic ether , organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>CCCCCC/C=C/CCCCCCCCCC(=O)O</smiles> is an octadecenoic acid having a double bond at position 11; and which can occur in cis- or trans- configurations. It is an octadecenoic acid and a straight-chain fatty acid. It is a conjugate acid of a vaccenate(1-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]</smiles> is a linolenate that is the conjugate base of gamma-linolenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of a gamma-linolenic acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-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>CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O</smiles> <smiles>CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O</smiles> is A member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is 3,4-dihydroisocoumarin .   It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , isochromanes .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C\\4/CC=CC=CO4)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-oxepin-2(3H)-ylideneacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-oxepin-2(3H)-ylideneacetyl-CoA.


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)c1ccc([O-])s1</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)c1ccc([O-])s1</smiles> is pentaanion of 5-hydroxythiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxythiophene moiety. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CCCCOC(C)(C)[C@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12</smiles> <smiles>CCCCOC(C)(C)[C@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12</smiles> is A member of the class of psoralens that is psoralen substituted by a methoxy group at position 4 and a [(2R)-3-butoxy-2-hydroxy-3-methylbutyl]oxy group at position 9. Isolated from the roots of Angelica dahurica, it exhibits inhibitory activity against COX-2 and 5-lipooxygenase. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . Its functional parent is psoralen .   It is also related to or classified as secondary alcohol  . It is also related to or classified as psoralens , aromatic ether .


The molecule <smiles>CCC(C)/C=C/C=C/C=C/C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O</smiles> is an epoxide isolated from Streptomyces sp. E-1511. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and an antibiotic. It has a role as an antimicrobial agent, an anti-inflammatory agent, an EC 3.4.22.36 (caspase-1) inhibitor and a bacterial metabolite. It is an enol, a cyclic ketone, an epoxide, a tertiary alcohol and a monocarboxylic acid amide.


The molecule <smiles>C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist and a prodrug. It contains a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).


The molecule <smiles>COc1cc(OC)c2O[C@@](C)(CC[C@@]3(C)CCC=C(C)[C@H]3C)C=Cc2c1O</smiles> <smiles>COc1cc(OC)c2O[C@@](C)(CC[C@@]3(C)CCC=C(C)[C@H]3C)C=Cc2c1O</smiles> is A sesquiterpenoid that is 6,8-dimethoxy-2,2-dimethyl-2H-chromen-5-ol in which the hydrogen of one of the methyl groups at position 2 is replaced by a [(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]methyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and shows moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has the role of metabolite . It has the role of antineoplastic agent .   It is also related to or classified as phenols  . It is also related to or classified as chromenes , sesquiterpenoid , aromatic ether .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0/18:1/18:1).


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC1CC(C)(O)C(=O)O1</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC1CC(C)(O)C(=O)O1</smiles> is calcitriol 26,23-lactone. Its functional parent is calcitriol . It is also related to or classified as steroid lactone .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O</smiles> is an N-glycosyl compound that consists of 5,6-diaminouracil in which one of the hydrogens on the 6-amino function is substituted by a 5-phospho-beta-D-ribosyl residue. It has a role as an Escherichia coli metabolite. It is a N-glycosyl compound, a ribose monophosphate and an aminouracil. It is a conjugate acid of a 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-).


The molecule <smiles>CC(C)CCNC1=CC(=O)C(O)=C(C\C=C(/C)CC[C@@]2(C)CCC=C(C)[C@H]2C)C1=O</smiles> <smiles>CC(C)CCNC1=CC(=O)C(O)=C(C\C=C(/C)CC[C@@]2(C)CCC=C(C)[C@H]2C)C1=O</smiles> is A sesquiterpenoid that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 2-methyl-4-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]but-1-en-1-yl group and one of the hydrogens attached to the nitrogen is replaced by a 3-methylbutyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and exhibits moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has the role of metabolite . It has the role of antineoplastic agent .   It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as sesquiterpenoid , secondary amino compound .


The molecule <smiles>CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O</smiles> is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and the hydrogen at position 2 on the adenine is replaced by a 4-(2-carboxyethyl)phenethylamino group. It has a role as an adenosine A2A receptor agonist and an anti-inflammatory agent. It is a member of adenosines, a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from an adenosine.


The molecule <smiles>O1C([C@@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> <smiles>O1C([C@@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> is Kaempferol 3-(3''-p-coumarylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>BrC(Br)(Br)Br</smiles> <smiles>BrC(Br)(Br)Br</smiles> is A one-carbon compound substituted by 4 bromo groups. It is also related to or classified as bromomethanes .


The molecule <smiles>CCCCCCCCCC(C)CCC\C(O)=C1/C(=O)C(C)N(C)C1=O</smiles> <smiles>CCCCCCCCCC(C)CCC\C(O)=C1/C(=O)C(C)N(C)C1=O</smiles> is A member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-5-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as enol  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)[NH3+])O</smiles> is the conjugate acid of O-demethylpuromycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an O-demethylpuromycin.


The molecule <smiles>C1[C@H]([C@@H](C(=C1CO)CO)CCO)O</smiles> is an alicyclic compound that is cyclopent-3-en-1-ol carrying additional hydroxymethyl substituents at positions 3 and 4 as well as a 2-hydroxyethyl substituent at position 2 (the 1R,2R-diastereomer). It has a role as a sedative and a plant metabolite. It is a tetrol, a primary allylic alcohol and an alicyclic compound.


The molecule <smiles>C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O</smiles> is the (1R)-1-carboxyethyl derivative of L-arginine. It is a metabolite released by plant tumours. It has the role of animal metabolite . It has the role of xenobiotic metabolite . It is a conjugate acid of D-octopine(1-) . It is also related to or classified as guanidines , amino dicarboxylic acid , secondary amino compound , amino acid opine , D-arginine derivative .


The molecule <smiles>CCC(C)CCCCCCCCCC\C(O)=C1/C(=O)C(C)N(C)C1=O</smiles> <smiles>CCC(C)CCCCCCCCCC\C(O)=C1/C(=O)C(C)N(C)C1=O</smiles> is A member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-12-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as enol  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl</smiles> is the dihydrochloride salt of emetine. It has a role as an antiprotozoal drug, an antiviral agent, an antineoplastic agent, an antimalarial, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It contains an emetine(2+).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=C)C=C)/C)/C)/C)/C)/C)C</smiles> is an acyclic sesquarterpene that is 3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene carrying six methyl substituents at positions 7, 11, 15, 19, 23 and 27 (the all-E geoisomer). It has a role as a bacterial metabolite. It is a sesquarterpene and a polyene. It derives from a trans-beta-farnesene.


The molecule <smiles>CC(C)CCCCCCCCCCC\C(O)=C1/C(=O)C(C)N(C)C1=O</smiles> <smiles>CC(C)CCCCCCCCCCC\C(O)=C1/C(=O)C(C)N(C)C1=O</smiles> is A pyrrolidinone that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-13-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as enol  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as lactam  .


The molecule <smiles>C([C@H](C(=O)[O-])[NH3+])ONC(=O)N</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy to the amino group of O-ureido-D-serine. It is a tautomer of an O-ureido-D-serine.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO</smiles> is N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCCCCCCC\C(O)=C1/C(=O)C(C)N(C)C1=O</smiles> <smiles>CCCCCCCCCCCCCCC\C(O)=C1/C(=O)C(C)N(C)C1=O</smiles> is A member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxyhexadecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as enol  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4O)C</smiles> is a 3-oxo Delta(4)-steroid that is testosterone carrying an additional oxo substituent at position 11. It has a role as an androgen, a marine xenobiotic metabolite and a human metabolite. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, an androstanoid and a 17beta-hydroxy steroid. It derives from a testosterone. It derives from a hydride of an androstane.


The molecule <smiles>CC#[N+][O-]</smiles> <smiles>CC#[N+][O-]</smiles> is the nitrile oxide resulting from the oxidation of the nitrogen atom of acetonitrile. Its functional parent is acetonitrile . It is also related to or classified as nitrile oxide  .


The molecule <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NCCS(O)(=O)=O)=CC1=O</smiles> <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NCCS(O)(=O)=O)=CC1=O</smiles> is A sesquiterpenoid with a quinone and taurine functionality. It is isolated from the sponge Dysidea avara, and exhibits inhibitory activity against tyrosine kinase. It has the role of metabolite . It has the role of tyrosine kinase inhibitor . Its functional parent is taurine . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , amino sulfonic acid .


The molecule <smiles>C1=CC2=NC3=C(C=CC=C3N[C@H]2C(=C1)C(=O)O)C(=O)O</smiles> is a member of the class of phenazines that is (5aS)-5,5a-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5CCOCC5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5CCOCC5</smiles> is (6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12CC[C@@H]3[C@@H](O)[C@]1(C(=O)C3=C)[C@@]1(O)C[C@]3([H])C(C)(C)CC[C@H](O)[C@@]23CO1</smiles> <smiles>[H][C@@]12CC[C@@H]3[C@@H](O)[C@]1(C(=O)C3=C)[C@@]1(O)C[C@]3([H])C(C)(C)CC[C@H](O)[C@@]23CO1</smiles> is A cyclic terpene ketone that is ent-7alpha,20-epoxy-kaur-16-en-15-one substituted with hydroxy groups at positions 1, 7 and 14 (the 1alpha,7beta,14beta stereoisomer). Isolated from  the leaves of Isodon megathyrsus, it exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent .   It is also related to or classified as lactol  . It is also related to or classified as bridged compound , cyclic terpene ketone .


The molecule <smiles>C(CCCCC(=O)[O-])CCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid dianion and a sebacate. It is a conjugate base of a sebacic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is N-[(3R,9S,10R)-9-[[[(cyclohexylamino)-oxomethyl]-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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(\C=C\CC\C=C\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(O)C(C)C(=O)C[C@H](O)C[C@H](O)\C=C\C[C@H](O)C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@@H](O)CCCN</smiles> <smiles>CC(\C=C\CC\C=C\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(O)C(C)C(=O)C[C@H](O)C[C@H](O)\C=C\C[C@H](O)C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@@H](O)CCCN</smiles> is A polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as polyene antibiotic , amino acid , primary amino compound .


The molecule <smiles>CSCCC/C(=N\\O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of any omega-[(methylsulfanyl)alkyl]thiohydroximic acid with beta-D-glucopyranose.


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (8S,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is N-[(3S,9R,10S)-9-[[[(cyclohexylamino)-oxomethyl]-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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(\C=C\CC\C=C\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(OS(O)(=O)=O)C(C)C(=O)C[C@H](O)C[C@H](O)\C=C\C[C@H](O)C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@@H](O)CCCN</smiles> <smiles>CC(\C=C\CC\C=C\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(OS(O)(=O)=O)C(C)C(=O)C[C@H](O)C[C@H](O)\C=C\C[C@H](O)C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@@H](O)CCCN</smiles> is A polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as organic sulfate , polyene antibiotic , amino acid , primary amino compound .


The molecule <smiles>CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)C(=O)O)O</smiles> is a member of the class of benzophenones that is benzophenone in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups and at position 4 by a methyl group while the other is substituted at positions 2 and 6 by hydroxy and carboxy groups, respectively. It is a secondary metabolite isolated from the fungal species Graphiopsis chlorocephala, Paecilomyces variotii and Pseudopalawania siamensis. It has a role as a fungal metabolite. It is a member of benzophenones, a member of benzoic acids, a monocarboxylic acid and a member of resorcinols.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3O)C4=CC(O)=C(O)C(O)=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3O)C4=CC(O)=C(O)C(O)=C4)CO</smiles> is Hibiscitrin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Myricetin 3-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@]4(C)CC[C@]3(COC4=O)[C@H](O)C[C@]12C</smiles> <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@]4(C)CC[C@]3(COC4=O)[C@H](O)C[C@]12C</smiles> is A hexacyclic triterpenoid that is a lactone of friedelin. Isolated from Celastrus hindsii, it exhibits anti-HIV and antineoplastic activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-HIV agent . Its functional parent is friedelin . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic terpene ketone , terpene lactone , hexacyclic triterpenoid .


The molecule <smiles>C1=CC2=C(C3=C(C4=C(C=C3)C=C(C=C4)O)OC2=C5C1=CC(=O)C=C5)C6=C(C=C(C=C6)C(=O)O)C(=O)O</smiles> is a carboxynaphthofluorescein compound having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It derives from a fluorescein.