mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)C1=O</smiles> is A UDP-amino sugar having 2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose as the amino sugar component. Its functional parent is UDP-D-glucosamine. It is a conjugate acid of UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>C\C(\C=C\C=C(/C)\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C(O)=O</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which two of the terminal methyl groups have been oxidised to carboxy groups. It has the role of bacterial metabolite. It is a conjugate acid of 4,4'-diapolycopenedioate. It is also related to or classified as alpha,omega-dicarboxylic acid, apo carotenoid triterpenoid, olefinic compound.
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12</smiles> is A polyketide obtained by hydrolysis of the pyranone ring of lovastatin. It has the role of EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It has the role of drug metabolite. It has the role of teratogenic agent. It has the role of Aspergillus metabolite. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is lovastatin. It is a conjugate acid of mevinolinate. It is also related to or classified as polyketide . It is also related to or classified as fatty acid ester . It is also related to or classified as dihydroxy monocarboxylic acid, carbobicyclic compound.
The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H]([NH3+])C([O-])=O)n1)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion formed from hercynylselenocysteine by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylinositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). Its functional parent is hexadecanoic acid. It is a conjugate acid of 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-). It is also related to or classified as phosphatidylinositol 3-phosphate.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as oleoyl. Its functional parent is oleic acid. It is a conjugate acid of 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-). It is also related to or classified as 1-(3-sn-phosphatidyl)-sn-glycerol 3-phosphate .
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 17beta-estradiol 17-glucosiduronic acid.   It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion, estrane conjugate.
The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion formed from hercynylcysteine sulfoxide by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration. It has the role of plant metabolite. It is a conjugate acid of 4-O-beta-D-glucosyl-trans-4-coumarate. It is also related to or classified as 4-O-beta-D-glucosyl-4-coumaric acid .
The molecule <smiles>C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)NC)=O)[H]</smiles> is an organic cation obtained by protonation at position 3 in the oxazole ring of indolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of indolmycin. It is also related to or classified as organic cation.
The molecule <smiles>OCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 18-hydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octadecanoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion .
The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1</smiles> is A pentamethoxyflavone flavone with methoxy groups at positions 4', 5, 6, 7 and 8. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as pentamethoxyflavone.
The molecule <smiles>C[C@H]1[C@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](O)[C@@]12C</smiles> is 11beta,17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC(C)C(=O)\C=C/C=C(/O)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is (2E,4Z)-7-methyl-2,4-octadienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It is a conjugate acid of (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate. It is also related to or classified as 6-oxo monocarboxylic acid, 2-hydroxy monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2</smiles> is 5-Androstene-3beta,16beta-diol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC(O)CCCCCCCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 15. It is a conjugate acid of 15-hydroxypalmitate. It is also related to or classified as hydroxypalmitic acid, (omega-1)-hydroxy fatty acid.
The molecule <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2</smiles> is 11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\C(C[C@]34C)=C/O)[C@@H]1CCC(=O)O2</smiles> is 13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan-17-oic acid, delta-lactone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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[C@@H](N)c1ccccc1</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-amino-3-phenylpropanoic acid. Its functional parent is (R)-3-amino-3-phenylpropanoic acid. It is a conjugate acid of (3R)-3-ammonio-3-phenylpropanoyl-CoA(3-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(O)=O</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been oxidised to the corresponding carboxylic acid. It has the role of bacterial metabolite. It is a conjugate acid of 4,4'-diaponeurosporenoate. It is also related to or classified as apo carotenoid triterpenoid, olefinic compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC</smiles> is A phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of  2-butoxyethanol. It has the role of xenobiotic. Its functional parent is 2-butoxyethanol.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>[H][C@]1(CC[C@@]1([H])C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 1,2-diphenylcyclobutane that has trans-configuration. It is also related to or classified as 1,2-diphenylcyclobutane .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is  7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Its functional parent is 7-hydroxyflavanone. It is also related to or classified as disaccharide derivative, flavanone glycoside.
The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O</smiles> is 5alpha-Androst-1-ene-3,11,17-trione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>COC(=O)CCCCCCCCCCC1CCC2OC12</smiles> is 6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>OCCCCCCCCCCCCCCC([O-])=O</smiles> is an omega-hydroxy-lon-chain fatty acid anion that is the conjugate base of 15-hydroxypentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion .
The molecule <smiles>CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O</smiles> is A member of the class of substituted anilines that is N-(pentan-3-yl)aniline bearing two additional nitro substituents at positions 2 and 6 as well as two methyl substituents at positions 3 and 4. A herbicide used to control most annual grasses and many annual broad-leaved weeds. It has the role of herbicide. It has the role of agrochemical. It has the role of environmental contaminant. It is also related to or classified as C-nitro compound, substituted aniline, secondary amino compound.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C</smiles> is 17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1[C@H](C[C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](CC3)(CCC4)C)[H])[H])[H])C)[H])O</smiles> is 5alpha-Androstan-3alpha-ol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C\C=C(C)\C\C(C)=C\C=C\CC[C@H](C)CNC(=O)\C=C\C=C\[C@@H]2C)O[C@@H]1C</smiles> is Vicenistatin. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(C\C=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1</smiles> is an epothilone that is 1-oxacyclohexadec-13-ene-2,6-dione which is substituted by hydroxy groups at positions 4 and 9, methyl groups at positions 5, 5, 7, and 9, and by a (1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 16 (the 4S,7R,8S,9S,13Z,16S stereoisomer). It is also related to or classified as epothilone.
The molecule <smiles>C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)N(O)CCC[C@H](NC(=O)[C@H](N)CCCN(O)C=O)C(O)=O</smiles> is A tetrapeptide hydroxamate siderophore that is isolated from Streptomyces coelicolor. It has the role of siderophore. It has the role of bacterial metabolite. It is a conjugate acid of coelichelin(3-).   It is also related to or classified as tetrapeptide . It is also related to or classified as formamides, hydroxamic acid.
The molecule <smiles>C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN([O-])C=O)C(=O)N([O-])CCC[C@H](NC(=O)[C@H](N)CCCN([O-])C=O)C(O)=O</smiles> is A hydroxamic acid anion obtained by deprotonation of the three hydroxamic acid groups of coelichelin. It has the role of siderophore. It has the role of bacterial metabolite. It is also related to or classified as hydroxamic acid anion.
The molecule <smiles>COc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c1C</smiles> is Ro 18-5364. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.
The molecule <smiles>CS[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O</smiles> is A cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has the role of bacterial metabolite.   It is also related to or classified as cyclodepsipeptide .  It is also related to or classified as dithioacetal . It is also related to or classified as heterodetic cyclic peptide, peptide antibiotic, hydroxyquinoline.
The molecule <smiles>CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)\C=C\C=C(COC)\CCC(O)C(O)CC(O)CNC1=O</smiles> is Antibiotic TA. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C1=C(C=CC(=C1)/C=C(/C=C/2\CO[C@](C2)(C3=C(C(C(=C(O3)OC)C)=O)C)[H])\C)[N+]([O-])=O</smiles> is A C-nitro compound that is (3Z)-3-[(2E)-2-methyl-3-(4-nitrophenyl)prop-2-en-1-ylidene]tetrahydrofuran which is substituted by a 6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl group at position 5. It is isolated from the soil bacterium, Streptomyces thioluteus and exhibits antitumor, antifungal, and insecticidal activities. It has the role of antibacterial agent. It has the role of antiparasitic agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It has the role of bacterial metabolite. Its functional parent is deoxyaureothin.  It is also related to or classified as ketene acetal . It is also related to or classified as 4-pyranones, oxolanes, C-nitro compound, olefinic compound.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccc(O)cc1)C(C)C</smiles> is Tubulysin A. It is also related to or classified as carboxylic acid . It is also related to or classified as diester .
The molecule <smiles>C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)C(CCCC1C)(C)C</smiles> is A carotenol that is 1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has the role of bacterial metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as carotenol.
The molecule <smiles>[Na+].CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS([O-])(=O)=O)c1)[C@H](O)CC(N)=O</smiles> is micafungin sodium. It is also related to or classified as organic sodium salt, antibiotic antifungal drug.
The molecule <smiles>CC(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A carotene that is beta,psi-carotene which has been been dehydrogenated to introduce an (E)-double bond at the 3'-4' position. It is also related to or classified as carotene . It is also related to or classified as polyene.
The molecule <smiles>C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(C)(O)C)\C)\C)\C)/C)/C)C(CCCC1C)(C)C</smiles> is A carotenol that is (3'E)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has the role of bacterial metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as carotenol.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccccc1)C(C)C</smiles> is Tubulysin D. It is also related to or classified as carboxylic acid . It is also related to or classified as diester .
The molecule <smiles>CC(C)[C@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1\C=C\CCNC(=O)\C=C\[C@@H](NC1=O)C(C)C)C(O)=O</smiles> is A syrbactin that has a (3E,9E)-2,7-dioxo-1,6-diazacyclododeca-3,9-diene skeleton that is substituted by an isopropyl group at position 5 and by a [(2S)-2-({[(1S)-1-carboxy-2-methylpropyl]carbamoyl}amino)-3-methylbutanoyl]nitrilo group at the 8-pro-S position. It is produced by the pathogenic bacterium Pseudomonas syringae pv. syringae. It has the role of bacterial metabolite. It is also related to or classified as homodetic cyclic peptide, monocarboxylic acid, ureas, syrbactin.
The molecule <smiles>CC(C)[C@H]1CC[C@H](C)c2c(O)cc(C)cc12</smiles> is A sesquiterpenoid consisting of 5,6,7,8-tetrahydronaphthalen-1-ol having two methyl substituents at the 3- and 8-positions, an isopropyl substituent at the 5-position and (+)-(5R,8S)-configuration. It is also related to or classified as sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>CO[C@H]1CC\C=C(C)\C(=O)Nc2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)C(C)\C=C(C)\[C@@H]1O)c2</smiles> is Progeldanamycin. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3</smiles> is A cholestanoid that is 5alpha-cholesta-8-en-3beta-ol bearing two additional methyl substituents at position 4. It has the role of mouse metabolite.  It is also related to or classified as 3beta-sterol . It is also related to or classified as tetracyclic triterpenoid, cholestanoid.
The molecule <smiles>COC(=O)C1=CO[C@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12</smiles> is 19-epi-Ajmalicine. It is also related to or classified as methyl ester . It is also related to or classified as yohimban alkaloid.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C</smiles> is Isorenieratene. It is also related to or classified as carotenoid phi-end group . It is also related to or classified as diterpenoid .
The molecule <smiles>CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(O)=O</smiles> is A nine amino acid peptide with sequence YPYDVPDYA derived from an epitope of the influenza hemagglutinin protein. It is extensively used as an epitope tag on recombinant proteins to facilitate their isolation, purification, and detection. It is also related to or classified as peptide .
The molecule <smiles>C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C</smiles> is A member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 3'. Found in cyanobacteria. It has the role of cofactor. It has the role of biological pigment. It has the role of bacterial metabolite. Its functional parent is echinenone.  It is also related to or classified as secondary alcohol . It is also related to or classified as enone . It is also related to or classified as carotenone.
The molecule <smiles>COC(=O)C1=CO[C@H](C)C2=CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12</smiles> is 19-epi-Cathenamine. It is also related to or classified as methyl ester . It is also related to or classified as yohimban alkaloid.
The molecule <smiles>CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)C3CC[C@](O)(CC)[C@H](C)O3)[C@H](O)C=C2)[C@H](C)C[C@@H]1C)C(O)=O</smiles> is Salinomycin. It has the role of animal growth promotant. It has the role of potassium ionophore. It is also related to or classified as polyketide . It is also related to or classified as spiroketal.
The molecule <smiles>C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)C(=CC=C(C1C)C)C</smiles> is A carotenoid that is 1,2,4-trimethylmenzene in which the hydrogen at position 3 has been replaced by an all-trans-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl group. Found in photosynthetic green bacteria. It has the role of bacterial metabolite. It is also related to or classified as carotenoid phi-end group .  It is also related to or classified as carotenoid . It is also related to or classified as benzenes.
The molecule <smiles>C\C=C(\C)C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(C)[C@H]1C)C(C)=C</smiles> is an enoate ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of (1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol. It has the role of vasodilator agent. It has the role of anti-allergic agent. It has the role of plant metabolite. It has the role of EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator. Its functional parent is angelic acid.   It is also related to or classified as enone . It is also related to or classified as enoate ester . It is also related to or classified as sesquiterpenoid, alicyclic ketone.
The molecule <smiles>CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(=O)OCC</smiles> is perindopril erbumine. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It is also related to or classified as addition compound.
The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC</smiles> is A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid with the hydroxy group of ethanol. It has the role of antidepressant. It has the role of antipsychotic agent. It has the role of anticholesteremic drug. It has the role of prodrug. It has the role of marine metabolite. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid. It is also related to or classified as long-chain fatty acid ethyl ester . It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>CCOC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid with the hydroxy group of ethanol. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as long-chain fatty acid ethyl ester .
The molecule <smiles>COc1cc(OC)c(cc1OC)-c1coc2cc(O)ccc2c1=O</smiles> is A hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 7 and methoxy groups at the 2', 4' and 5' positions. It has the role of plant metabolite. Its functional parent is isoflavone. It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>COc1c(oc2cc3oc(=O)ccc3cc12)C(C)C</smiles> is A member of the class of furanocoumarins that is furo[3,2-g]chromen-7-one, bearing additional isopropyl and methoxy substituents at positions 2 and 3 respectively. It has the role of plant metabolite.  It is also related to or classified as lactone . It is also related to or classified as furanocoumarin, aromatic ether.
The molecule <smiles>C([C@@H](N)CC=1C=CC=CC1)(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(=O)N)C)=O)CC(C)C)=O)CCCCN)CCCNC(=N)N)=O)C)CO)CCCCN)CCCNC(=N)N)C)[C@@H](C)O)CC=2C=CC=CC2</smiles> is A seventenn-membered polypeptide consisting of Phe, Gly, Gly, Phe, Thr, Gly, Ala, Arg, Lys, Ser, Ala, Arg, Lys, Leu, Ala, Asn and Gln residue joined in sequence. It has the role of human metabolite. It has the role of rat metabolite. It is also related to or classified as polypeptide . It is also related to or classified as organic molecular entity.