mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C\C1=C/CC\C(C)=C/CC(CC1)=C(C)C</smiles> is A germacrene B with a (1E,4Z)-configuration. It is also related to or classified as germacrene B.
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](O)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC=C)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2</smiles> is 31-O-demethyl FK506. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is an organic disulfide that is the L-cysteinyl derivative of glutathione. It has a role as a human metabolite. It is a glutathione derivative, an organic disulfide and a dicarboxylic acid monoamide.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a dihydroxy-5beta-cholanic acid that is deoxycholic acid with a double bond at position 6. It has a role as a metabolite. It is a bile acid and a dihydroxy-5beta-cholanic acid. It derives from a deoxycholic acid.
The molecule <smiles>COc1ccc(CCCc2ccc(O)c(OC)c2)c(O)c1</smiles> is A monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of  Combretum griffithii, it exhibits anticancer activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimycobacterial drug. It has the role of plant metabolite. It is also related to or classified as guaiacols .
The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(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[C@@H](O)CC1(C)C</smiles> is lutein. It has the role of plant metabolite. It has the role of food colouring. It is also related to or classified as carotenol.
The molecule <smiles>C(CCC(=O)OCCO)CC(=O)O</smiles> is a dicarboxylic acid monoester obtained by the formal condensation of one of the hydroxy groups of ethylene glycol with one of the carboxy groups of adipic acid. It has a role as a human urinary metabolite. It is a hydroxy monocarboxylic acid and a dicarboxylic acid monoester. It derives from an ethylene glycol and an adipic acid.
The molecule <smiles>[H][C@@]1(CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C</smiles> is 13-(2-methylcrotonoyloxy)lupanine. Its functional parent is lupanine. It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C1=CSC(=C1)CC#N</smiles> is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. It is a nitrile and a member of thiophenes. It derives from an acetonitrile.
The molecule <smiles>C1=C(C(=O)C=C(C1=O)CCCC=2C=C(C(O)=CC2)OC)OC</smiles> is A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone which has been substituted by a methoxy group at position 5 and a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 2. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as 1,4-benzoquinones .  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>CC1=C(C(=CC=C1)C)N([C@@H](C)C(=O)OC)C(=O)COC</smiles> is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the less active S-enantiomer of metalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate and a L-alanine derivative. It is an enantiomer of a metalaxyl-M.
The molecule <smiles>C1CN1C2=C(C(=O)C(=C(C2=O)NCCO)N3CC3)NCCO</smiles> is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 have been replaced by aziridin-1-yl groups while the hydrogens at positions 3 and 6 have been replaced by (2-hydroxyethyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a member of aziridines, an enamine, a primary alcohol, a secondary amino compound and a member of 1,4-benzoquinones.
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is the organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3. It is a conjugate base of a lipid II.
The molecule <smiles>COc1ccc(CCCc2cc(O)c(O)cc2OC)cc1OC</smiles> is A member of the class of catechols that is benzene-1,2-diol substituted by a methoxy group at position 5 and a 3-(3,4-dimethoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](C(=O)OC)[C@@](O)(C)CC3)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is 7-deoxyauramycinone. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCCC/C=C\\C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a HETE anion that is the conjugate base of 13-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 13-HETE.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is also related to or classified as glucotriose.
The molecule <smiles>CC(CNCC(C)O)O</smiles> is a secondary amino compound that is diethanolamine substituted by methyl groups at positions 1 and 1'. It is a versatile chemical used in a variety of personal care, cosmetic and industrial products. It has a role as a surfactant, an emulsifier and a buffer. It is a secondary amino compound, a secondary alcohol and an aminodiol. It derives from a 1-aminopropan-2-ol.
The molecule <smiles>COc1cc(CCCc2ccc(OC)c(O)c2OC)ccc1O</smiles> is A dimethoxybenzene that is 2,6-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 3. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as polyphenol, dimethoxybenzene.
The molecule <smiles>[H]C(=O)CCCCCCCCC(O)=O</smiles> is A capric acid derivative carrying an oxo group at position 10. Its functional parent is decanoic acid. It is a conjugate acid of 10-oxocaprate.   It is also related to or classified as medium-chain fatty acid . It is also related to or classified as aldehydic acid, oxo monocarboxylic acid, omega-oxo fatty acid.
The molecule <smiles>CCCCCC/C=C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,11E)-octadecatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,11E)-octadecatrienoyl-CoA.
The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group. Its functional parent is behenate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[Se]C[C@H](C(=O)O)N</smiles> is a D-alpha-amino acid compound having methylselanylmethyl as the side-chain. It is a Se-methylselenocysteine and a D-alpha-amino acid. It is a conjugate base of a Se-methyl-D-selenocysteinium. It is a conjugate acid of a Se-methyl-D-selenocysteinate. It is an enantiomer of a Se-methyl-L-selenocysteine.
The molecule <smiles>CC(C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1</smiles> is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as furanocoumarin.
The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)(CCCC2(C)C)C</smiles> is a diterpenyl phosphate that is the O-diphospho derivative of (5S,9S,10S,13E)-labda-7,13-dien-15-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-).
The molecule <smiles>CC(C)CC(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1</smiles> is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 3-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as furanocoumarin.
The molecule <smiles>CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1</smiles> is an ammonium ion resulting from the protonation of the nitrogen of propafenone. It is a conjugate acid of propafenone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2=CN=CN2)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-phenylalanine. It derives from a L-histidine and a L-phenylalanine.
The molecule <smiles>C=1(C(=CC=CC1)N)C(CC([O-])=O)=O</smiles> is A 3-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-aminobenzoylacetic acid; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion .
The molecule <smiles>[H]C(=Cc1ccccc1)C([O-])=O</smiles> is A member of the class of cinnamates that results from the deprotonation of the carboxy group of cinnamic acid. It is also related to or classified as phenylpropanoid, cinnamates.
The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1</smiles> is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as furanocoumarin.
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]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)[NH3+])O)O)O</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units and protonation of the free amino group on the glucosamine of heparan sulfate alpha-D-glucosaminide; major species at pH 7.3. It is an organic sulfamate oxoanion, a carbohydrate acid derivative anion and an ionic polymer. It is a conjugate base of a heparan sulfate alpha-D-glucosaminide.
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[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)NC(=O)C)CO)O)O</smiles> is a branched amino hexasaccharide consisting of the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to a galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GD1a.
The molecule <smiles>CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C3)C(C)(C)O)C1(C)C</smiles> is A beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has the role of metabolite.  It is also related to or classified as tertiary alcohol .     It is also related to or classified as enone . It is also related to or classified as beta-triketone, organic heterotricyclic compound, bridged compound, cyclic ether, cyclic ketone, beta-diketone, aromatic ketone.
The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl</smiles> is a tetrachlorobiphenyl that is biphenyl in which one of the phenyl groups is substituted by chlorines at positions 2, 3, 5, and 6. It is a tetrachlorobiphenyl and a tetrachlorobenzene.
The molecule <smiles>CC(C)=CCC1CC2(CC=C(C)C)C(=O)C3=C(OC(C3)C(C)(C)O)C(C(=O)c3ccccc3)(C2=O)C1(C)C</smiles> is A beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as tertiary alcohol .     It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, bridged compound, cyclic ether, cyclic ketone, beta-diketone, aromatic ketone.
The molecule <smiles>CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol. It is a conjugate acid of sotalol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O</smiles> is a glycosylmannose that is D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactofuranosyl derivative. It derives from a beta-D-galactofuranose and a D-mannopyranose.
The molecule <smiles>C=1(C(=CC=CC1)N)C(CC(O)=O)=O</smiles> is A 3-oxo monocarboxylic acid that is benzoylacetic acid substituted at position 2 on the benzene ring by an amino group. It has the role of bacterial metabolite. Its functional parent is 3-phenylpropionic acid. It is a conjugate acid of 2-aminobenzoylacetate. It is also related to or classified as 3-oxo monocarboxylic acid, substituted aniline.
The molecule <smiles>CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C(C3)OO)C1(C)C</smiles> is A beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent.   It is also related to or classified as peroxol .    It is also related to or classified as enone . It is also related to or classified as beta-triketone, organic heterotricyclic compound, bridged compound, cyclic ether, cyclic ketone, beta-diketone, aromatic ketone.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)N.[Co+2]</smiles> is a cobyrinic acid a,c diamide. It is a conjugate acid of a cob(II)yrinic acid a,c diamide(4-).
The molecule <smiles>O[C@H]([C@@H](O)C([O-])=O)C(O)=O</smiles> is L-tartrate(1-). It is a conjugate acid of L-tartrate(2-). It is also related to or classified as 3-carboxy-2,3-dihydroxypropanoate .
The molecule <smiles>CC1CC(=O)C2(O)C3=C(C=CC2(O)C1)C(=O)c1c(O)cccc1C3=O</smiles> is an angucycline antibiotic that is 3,4,4a,12b-tetrahydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 4a, 8 and 12b and a methyl group at position 3. It is isolated from the culture broth of Amycolatopsis sp.MJ950-89F4 and exhibits a broad spectrum of antibacterial potential. It has the role of antibacterial agent. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as phenols . It is also related to or classified as p-quinones, angucycline antibiotic.
The molecule <smiles>CC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O</smiles> is a tyrosine derivative that is L-tyrosine in which the hydrogen at position 3 on the phenyl ring is replaced by a methyl group. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-methyl-L-tyrosine zwitterion.
The molecule <smiles>O1[C@@H]([C@@]2([C@@](O)([C@H](OC2)C3=CC(OC)=C(O)C=C3)C1)[H])C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4</smiles> is 4-[(1s,3as,4r,6ar)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan-1-yl]-2-methoxyphenyl beta-d-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>[H][C@@]1(O[C@H](CCCCCCCCCCCC\C=C\C(CCCCCCCC2NCCc3cc(O)c(O)cc23)OC)[C@@H](C)N)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has the role of metabolite. It has the role of antifungal agent. Its functional parent is beta-D-galactose.  It is also related to or classified as ether . It is also related to or classified as glycosphingolipid, dihydroxyquinoline.
The molecule <smiles>OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(NC(=O)CBr)cc1)CC(O)=O</smiles> is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position. Its functional parent is DOTA. It is also related to or classified as tetracarboxylic acid, azamacrocycle.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CCC5[C@@]4(CCC6C5CCC7[C@@]6(CC[C@H](C7)O)C)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3alpha-hydroxy bile acid; major species at pH 7.3.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-aminobenzoylacetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nc(cs2)C(=O)N1</smiles> is A cyclodepsipeptide isolated from Lyngbya confervoides and has been shown to exhibit antineoplastic activity. 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>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)CC2(C)C)C(C)=C4</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2. It is also related to or classified as ent-kaurane diterpenoid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(C)C1=C(C2=C(C3=CC=CC(=C3C=C2)C)C(=O)C1=O)O</smiles> is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a fatty acid ester, a diterpenoid, a member of phenanthrenes and a member of p-quinones. It derives from an oleic acid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(C)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpentanoic acid. Its functional parent is isocaproic acid. It is a conjugate acid of 4-methylpentanoyl-CoA(4-). It is also related to or classified as methyl-branched fatty acyl-CoA, short-chain fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(CCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O</smiles> is a trehalose mycolate compound consisting of two C58 mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. A mycobacterial cell wall glycolipid. It has a role as a bacterial metabolite and an antineoplastic agent. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate.
The molecule <smiles>COc1cc2O[C@H]([C@H](C)c2cc1O)c1ccccc1</smiles> is A member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a methyl group at position 3 and a phenyl group at position 2. Isolated from  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 phenols . It is also related to or classified as aromatic ether, 1-benzofurans.
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid that consists of androstane having double bonds at positions 1 and 4, two keto groups at positions 3 and 17 and a hydroxy group at position 9. It is also related to or classified as 17-oxo steroid .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 9-hydroxy steroid.
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=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 7-O-beta-D-glucoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, a hypoglycemic agent, an antilipemic drug and an antibacterial agent. It is a flavanone 7-O-beta-D-glucoside, a dihydroxyflavanone, a monosaccharide derivative, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule <smiles>C1=CC=CC(/C=C/C2=CC(C[C@](O2)(C[C@H]3CC=CC(O3)=O)[H])=O)=C1</smiles> is A pyranone isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as 4-pyranones, 2-pyranones.