mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> is A sesquiterpene lactone that is the 1beta-hydroxy derivative of arbusculin A. Isolated from Saussurea lappa, it exhibits inhibitory activity against melanogenesis. It has the role of metabolite. It has the role of melanin synthesis inhibitor. Its functional parent is arbusculin A. It is also related to or classified as diol . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>[H][C@]1(O[C@@H](OC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-mannose. Its functional parent is alpha-D-mannose. It is also related to or classified as methyl glycoside, disaccharide derivative.
The molecule <smiles>CC(=O)C1=C(NC(=S)NC1C2=CC(=C(C=C2)O)O)C3=CC=CC=C3</smiles> is 1-[4-(3,4-dihydroxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC1=CC(=O)OC1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1[C@@]23C</smiles> is A  quassinoid  isolated from he ethanol extract of the stem of Brucea mollis. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as delta-lactone .   It is also related to or classified as butenolide . It is also related to or classified as organic heterotricyclic compound, tetrol, quassinoid.
The molecule <smiles>CC(CCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCC(=O)O)O)O)O)O</smiles> is a prostanoid that is 2,3-dinor-6-oxo-prostaglandin F1alpha in which a hydrogen at position 19 is replaced by a hydroxy group. It has a role as a metabolite. It is a prostanoid, a 4-oxo monocarboxylic acid and a secondary alcohol. It derives from a 2,3-dinor-6-oxoprostaglandin F1alpha.
The molecule <smiles>CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\C(=O)C/C=C\\CCC(=O)O)O)O</smiles> is a member of the class of resolvins that is resolvin D2 in which the 7-hydroxy group has undergone formal oxidation to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a diol, an enone, an oxo fatty acid, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7-oxoresolvin D2(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O</smiles> is an amino disaccharide that consists of 6-O-sulfo-N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
The molecule <smiles>[H][C@@]1(CC=C2[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)N(C)C)[C@H](C)N(C)C</smiles> is A steroid alkaloid that is pregn-4,14-diene substituted by N-dimethylamino groups at positions 3 and 20 (the 3beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of antileishmanial agent. It is also related to or classified as steroid alkaloid, tertiary amino compound.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A D-glucosyl-D-mannose with the two components joined by an beta-(1->2)-linkage and alpha-cofiguration at the reducing end anomeric centre. It is also related to or classified as D-glucosyl-D-mannose.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an alpha-D-GlcpNAc-(1->4)-D-GlcpNAc in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as alpha-D-GlcpNAc-(1->4)-D-GlcpNAc .
The molecule <smiles>CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2[C@@]13C</smiles> is A  quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12 and 15, oxo groups at positions 2 and 16 and a beta-D-glucopyranosyloxy residue at position 21. It has been isolated from he ethanol extract of the stem of Brucea mollis. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as beta-D-glucoside . It is also related to or classified as secondary alpha-hydroxy ketone .   It is also related to or classified as enone . It is also related to or classified as tetrol, organic heterotetracyclic compound, terpene glycoside, monosaccharide derivative, quassinoid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12CC(=O)O[C@@]13[C@@](C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C\\6/[C@H]([C@](/C(=C/C(=N3)[C@H]2CCC(=O)O)/N6)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. It is a conjugate acid of a precorrin-3B(7-) and a precorrin-3B(6-).
The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)(O)O.O=[Mo+2]=S</smiles> is a Mo-molybdopterin cofactor that is MoO2-molybdopterin cofactor in which one of the oxygen atoms attached to molybdenum is replaced by a sulfur atom. It derives from a MoO2-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)(=S)-molybdopterin cofactor(2-).
The molecule <smiles>C([C@H]([C@@H](CO)O)O)C(=O)C(=O)O</smiles> is the 2-dehydro-3-deoxy derivative of D-galactonic acid. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a galactonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-galactonate. It is an enantiomer of a 2-keto-3-deoxy-L-galactonic acid.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=CC[C@@]34[H])[C@H](C)N(C)C)[C@@]1(C)CC[C@H](NC(=O)C=C(C)C)[C@@H]2O</smiles> is A steroid alkaloid that is 5alpha-preg-16-ene substituted by a hydroxy group at position 4, a N,N-dimethylamino group at position 20 and a N-senecoylamino group at position 3 (the 3beta,4beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has the role of antibacterial agent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of antileishmanial agent. It has the role of plant metabolite. Its functional parent is 3-methylbut-2-enoic acid. It is also related to or classified as secondary carboxamide .  It is also related to or classified as secondary alcohol . It is also related to or classified as enamide . It is also related to or classified as steroid alkaloid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-beta-D-galactosaminyl residue attached at the 2-position. It is also related to or classified as amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F2alpha. It has the role of metabolite. Its functional parent is prostaglandin F2alpha. It is a conjugate acid of 13,14-dihydro-15-keto-PGF2alpha(1-). It is also related to or classified as ketone . It is also related to or classified as prostaglandins Falpha .
The molecule <smiles>CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2[C@@]13C</smiles> is A quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as pentol .  It is also related to or classified as enone . It is also related to or classified as organic heterotetracyclic compound, quassinoid.
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)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,10-dihydroxydecanoic acid and an oscr#16. It is a conjugate acid of a bhos#16(1-).
The molecule <smiles>C1=C(N(C(=C1)C=O)CCC[C@@H](C(=O)O)N)CO</smiles> is an N-substituted pyrraline formed via Maillard reaction of L-ornithine with glucose. It is a non-proteinogenic L-alpha-amino acid and a N-substituted pyrraline.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)NC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)N(C)C(=O)c1ccccc1</smiles> is A steroid alkaloid that is 5alpha-pregnane substituted by a N-methylamino group at position 20 and a beta-N-methylbenzamido group at position 3. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has the role of metabolite. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of antiplasmodial drug. It is also related to or classified as benzamides, steroid alkaloid.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A glycosylmannose consisting of D-galactofuranose linked beta(1->2) to D-mannopyranose. It is also related to or classified as glycosylmannose.
The molecule <smiles>C[C@@H](O)[C@H](NC(C)=O)C(O)=O</smiles> is A N-acetyl-L-amino acid that is the N-acetyl derivative of L-threonine. It is a conjugate acid of N-acetyl-L-threoninate. It is also related to or classified as N-acetyl-L-amino acid, L-threonine derivative.
The molecule <smiles>CC(C)(O)[C@@H](O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12</smiles> is an indole alkaloid that is 1H-indole substituted by a (2S)-2,3-dihydroxy-3-methylbutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as N-glycosyl compound . 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 indole alkaloid.
The molecule <smiles>CCCCCCCC/C=C/C(=O)O</smiles> is an undecenoic acid having its double bond in the 2-position. It is an undecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of alpha-linolenic acid. It has a role as a human metabolite and a mouse metabolite. It is an alpha-linolenoyl bioconjugate and an octadecatrienoyl-CoA. It derives from an alpha-linolenic acid. It is a conjugate acid of an alpha-linolenoyl-CoA(4-).
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C(=O)C(NC=O)=CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)N(C)C</smiles> is A steroid alkaloid that is 5alpha-pregn-2-ene-4-one substituted by a N-formylamino group at position 3 and a N,N-dimethylamino group at position 20. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has the role of metabolite. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of antiplasmodial drug.   It is also related to or classified as enone . It is also related to or classified as formamides, steroid alkaloid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO</smiles> is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 4-position. It is also related to or classified as amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C/1=C\\CC[C@@]2([C@@H](O2)CC(/C=C/C1=O)(C)C)C</smiles> is a sesquiterpenoid that is the 2, 3-epoxy derivative of zerumbone. Isolated from Zingiber zerumbet, it exhibits inhibitory activity against nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a cyclic ketone, an enone and an epoxide. It derives from a zerumbone. It derives from a hydride of an alpha-humulene.
The molecule <smiles>CC1(C)C(=O)C(=O)c2c1[nH]c1ccccc21</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has the role of plant metabolite. It is also related to or classified as organic heterotricyclic compound, indole alkaloid, alpha-diketone, aromatic ketone.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H](C(O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is a organophosphate oxoanion that is the tetraanion of D-tagatofuranose 1,6-bisphosphate. It has a role as a human metabolite. It is a conjugate base of a D-tagatofuranose 1,6-bisphosphate.
The molecule <smiles>CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)[O-])N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])O</smiles> is the organosulfonate oxoanion that is the dianionic form of the azo dye remazole orange-3R. It has a role as a dye. It is an organosulfonate oxoanion, an azo compound and a sulfone.
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=C\C=C(/C)CC\C=C(/C)CO</smiles> is A carotenol that is  carotenol psi,psi-carotene substituted by a hydroxy group. It is also related to or classified as carotenol.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 2-position. It is also related to or classified as amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NOC(=C3)C4=CC=CC=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-3-isoxazolyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)OC1=C(C=C2C(C3=CC(=C(C=C3OC2=C1)OC(=O)C)Cl)C4=C(C=CC(=C4)CCl)C(=O)OC(=O)C)Cl</smiles> is a member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent para to the anhydride function. It is an acetate ester, an acyclic carboxylic anhydride, an organochlorine compound and a member of xanthenes. It derives from a fluorescein.
The molecule <smiles>CC(C)(O)[C@@H](O)C[C@]1(O)C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12</smiles> is an indole alkaloid that is 2,3-dihydro-1H-indole substituted by hydroxy group at position 3, a  2,3-dihydroxy-3-methylbutyl group at position 3, an oxo group at position 2 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as N-glycosyl compound . 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 indole alkaloid, cyclic ketone.
The molecule <smiles>CC1=C(C(=C(C=C1O)O)C(=O)O)C</smiles> is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 5 is substituted by a methyl group. It has a role as a fungal metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 5-methylorsellinate.
The molecule <smiles>C1=CC(=C(C(=C1)C(=O)O)O)C(=O)O</smiles> is a benzenedicarboxylic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group. It is a hydroxybenzoic acid, a member of phenols and a benzenedicarboxylic acid. It derives from an isophthalic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Na+].[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O</smiles> is an organic sodium salt that is a monosodium salt of holothurin A4 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-rhamnose at the reducing end having an alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 2-position. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(C)(O)C(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12</smiles> is an indole alkaloid that is 1H-indole substituted by a 3-hydroxy-3-methyl-2-oxobutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as N-glycosyl compound .  It is also related to or classified as ketone . It is also related to or classified as tertiary alcohol . It is also related to or classified as indole alkaloid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of N(6)-[(indol-3-yl)acetyl]-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(6)-[(indol-3-yl)acetyl]-L-lysine.
The molecule <smiles>CCCCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-myristoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It derives from a tetradecanoate. It is a conjugate base of a N-myristoylglycine.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a galactotriose consisting of beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-galactosyl-(1->3)-D-galactose.
The molecule <smiles>[Na+].[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O</smiles> is an  organic sodium salt that is a monosodium salt of holothurin A3 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is the pyranose ring form of D-rhamnose. It is also related to or classified as D-rhamnose.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 5-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-).
The molecule <smiles>CC(C)[C@@H](O)C(=O)c1c[nH]c2ccccc12</smiles> is an indole alkaloid  that is 1H-indole substituted by a (2R)-2-hydroxy-3-methylbutanoyl group at position 3. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has the role of plant metabolite. It is also related to or classified as secondary alpha-hydroxy ketone .   It is also related to or classified as secondary alcohol . It is also related to or classified as indole alkaloid, aromatic ketone.