mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Helioside A. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C=5C=CC=CC5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O</smiles> is an organic heteropentacyclic compound and pyridine alkaloid with formula C43H49NO18 originally isolated from the roots of Tripterygium wilfordii. It has the role of phytogenic insecticide. It has the role of plant metabolite.    It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, benzoate ester, organic heteropentacyclic compound, macrocyclic lactone, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylmethanesulfonamide. 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@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O</smiles> is a galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position. It has a role as a fundamental metabolite. It derives from a L-galactopyranose. It is a conjugate acid of a L-galactose 1-phosphate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and heptadecanoyl respectively. It derives from a heptadecanoic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is aragoside. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1</smiles> is an ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring. It has a role as a mutagen.
The molecule <smiles>CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)(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 a role as a plant metabolite. It is a member of xanthones, a polyphenol and an organic heterotetracyclic compound.
The molecule <smiles>[C@@H]1([C@H](CC([C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-), a phosphatidylinositol 38:4(1-) and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9S)-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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is 6,6'-Di-O-caffeoylcatalpol. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5S,6R,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CCCCCCC1C(O1)CCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 9,10-epoxy-17-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a 9,10-epoxyoctadecanoate. It is a conjugate base of a 9,10-epoxy-17-hydroxyoctadecanoic acid.
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is 6'-O-Caffeoylcatalpol. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\[C@H](C/C=C\CCCC(=O)[O-])O</smiles> is A hepoxilin A3 anion that is the conjugate base of (8S)-hepoxilin A3, obtained by deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as hepoxilin A3(1-) .
The molecule <smiles>CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)N=NC4=C(C=C5C=C(C=CC5=C4O)NC6=CC=CC=C6)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B (the trisodium salt). It has a role as a fluorochrome and a histological dye. It is a member of naphthols, a member of azobenzenes, a bis(azo) compound, an aminonaphthalenesulfonic acid, a secondary amino compound and an aromatic ether. It is a conjugate acid of a Durazol blue 4R(3-).
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5</smiles> is a 12 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a conjugate base of a neurotensin (1-12)(1+).
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)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-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]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(OC)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is minecoside. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. 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@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)O)O)O)O)O</smiles> is a glycosylmannose consisting of alpha-D-galactopyranose and beta-D-mannopyranose joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-galactose and a beta-D-mannose.
The molecule <smiles>CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O</smiles> is A pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively. Its functional parent is uracil. It is also related to or classified as pyrimidone.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#10 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#10.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2[C@H](C([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O</smiles> is 1-[4-[[(2S,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(O)c(OC)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is 6-O-feruloylcatalpol. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide consisting of alpha-L-fucopyranose and two beta-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It derives from a beta-(1->6)-galactobiose and an alpha-L-fucose.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N/C=C(/C(CO)C(=O)O)\\C(=O)O</smiles> is a dicarboxylic acid that is succinic acid substituted at position 2 by an acetamidomethylidene group and at position 3 by a hydroxymethyl group. It is a dicarboxylic acid, a primary alcohol and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-).
The molecule <smiles>CC1CCC(CO)CC1</smiles> is an alicyclic primary alcohol that is cyclohexane substituted by a hydroxy methyl group and methyl group at positions 1 and 4. It acts as a hydrotrope, solubilizing hydrophobic substances in aqueous environments. It also prevents protein aggregation, alters membrane dynamics and metal homeostasis, and is used in a flotation process for cleaning and processing coal. It is also related to or classified as primary alcohol . It is also related to or classified as aliphatic alcohol . It is also related to or classified as carbocyclic compound.
The molecule <smiles>CC12C(C3C1(C(=O)NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)C)N(C(=O)NC2=O)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O</smiles> is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O</smiles> is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-glucuronosyl residue. It has the role of bacterial metabolite. Its functional parent is cytosine. Its functional parent is beta-D-glucuronic acid. It is a conjugate acid of cytosylglucuronate. It is also related to or classified as N-glycosyl compound . It is also related to or classified as nucleobase-containing molecular entity, monosaccharide derivative, carbohydrate acid derivative.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is verminoside. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>CC1=CC(=O)[C@]2([C@@H](C1OC(=O)C)O2)C/C=C(\\C)/CC/C=C(\\C)/CCCC(C)(C)O</smiles> is a class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester, a class I yanuthone and a tertiary amine. It derives from a yanuthone K.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])[O-]</smiles> is a 2',3'-dideoxyribonucleoside monophosphate oxoanion obtained from 2',3'-dideoxythymidine phosphate by deprotonation of the phosphate OH groups; major species at pH 7.3
The molecule <smiles>CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC</smiles> is a diterpene alkaloid with formula C24H39NO8, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane.
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1</smiles> is A monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has the role of allergen. Its functional parent is benzylpenicillin. Its functional parent is benzylamine. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is verproside. It has the role of metabolite. It is also related to or classified as glycoside .
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)NCCS)O</smiles> is tetraanion of coenzyme A. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a coenzyme A.
The molecule <smiles>[C@]123[C@]([C@H]([C@H]([C@]([C@H]1OC(C)=O)(C(O2)(C)C)[H])OC(C=4C=CC=CC4)=O)OC(C5=CC=CC=C5)=O)([C@H]([C@H](C[C@]3(O)C)O)OC(=O)C)C</smiles> is A dihydroagarofuran sesquiterpenoid that is isolated from Tripterygium wilfordii. It has the role of antiviral agent. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol .     It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, bridged compound, benzoate ester, oxacycle, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5[N+](=O)[O-])N=C4C3=C2)O</smiles> is a pyranoindolizinoquinoline that is camptothecin in which the hydrogen at position 9 has been replaced by a nitro group. It is a prodrug for 9-aminocamptothecin. It has a role as an antineoplastic agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a prodrug. It is a pyranoindolizinoquinoline, a C-nitro compound, a semisynthetic derivative, a tertiary alcohol and a delta-lactone.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H]</smiles> is Lavaudioside C. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CCOP(O)([O-])=O</smiles> is an organophosphate oxoanion that is the conjugate base of ethyl dihydrogen phosphate arising from deprotonation of one of the OH groups of the phosphate. It has the role of epitope. It has the role of phosphoantigen. It is a conjugate acid of ethyl phosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1CC2C(CC2C(CCC(C1=C)=NO)=C)(C)C</smiles> is 11,11-dimethyl-4,8-dimethylenebicyclo[7.2.0]undecan-5-one oxime. It is also related to or classified as ketoxime . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>C[C@@H](C#CC#CC#CC#CCCCCCCCC(=O)O)O</smiles> is a straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17. It has a role as an antimalarial, an antineoplastic agent and an antiviral agent. It is a tetrayne, a long-chain fatty acid, an acetylenic fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>C[C@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12</smiles> is the conjugate base of (S)-3-(indol-3-yl)-2-oxobutyric acid. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a limonoid that is the 15-acetyl derivative of trichagmalin E. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid and a trichagmalin E.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)C(=C)[C@@]12[H]</smiles> is Lavaudioside B. It has the role of metabolite. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O</smiles> is 2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>C([C@@H](C(=O)C(=O)O)O)O</smiles> is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the S-enantiomer). It is a dihydroxy monocarboxylic acid, a 2-oxo monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (S)-3,4-dihydroxy-2-oxobutanoate. It is an enantiomer of a (R)-3,4-dihydroxy-2-oxobutanoic acid.
The molecule <smiles>C/C=C/C1=C(C(=C(C(=C1O)C(=O)N)C(=O)O)OC)C</smiles> is a member of the class of benzoic acids that is benzoic acid which is substituted at positions 2, 3, 4, 5, and 6 by carbamoyl, hydroxy, E)-prop-1-en-1-yl, methyl, and methoxy groups, respectively. Obtained from solid-state fermentation of Aspergillus niger CFR-W-105, it inhibits soy bean lipoxygenase-1 (LOX-1) and rat lens aldose reductase (RLAR). It also shows free radical scavenging activity. It has a role as an Aspergillus metabolite, an EC 1.1.1.21 (aldehyde reductase) inhibitor, a lipoxygenase inhibitor, an antioxidant and a radical scavenger. It is a member of benzoic acids, a member of benzamides, a member of phenols, an aromatic ether and a member of styrenes.
The molecule <smiles>C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)CO)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)CO)=O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as N-glycosyl compound . It is also related to or classified as azabicycloalkane, pyrimidone, aminopyrimidine.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H]</smiles> is Lavaudioside A. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CC(=O)O[C@@H]1CC2C([C@H](CCC2(C3C1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)O)(C)C</smiles> is acetic acid [(1R,5R,8S,12aR)-1-(3-furanyl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f][2]benzopyran-5-yl] ester. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=CC(=C(C=C1)C(=O)[O-])C</smiles> is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 4. It derives from a benzoate. It is a conjugate base of a 2,4-dimethylbenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](COC5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC9[C@@H]([C@H]([C@@H]([C@H](O9)COC1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A where the free primary hydroxy group of lipid A has a branched decasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A-core(10-).
The molecule <smiles>N1(C(NC(C(C1C2N3C(N(C3=C2)[C@@H]4O[C@@H]([C@H](C4)O)CO)=O)(C)N)=O)=O)[C@H]5C[C@@H]([C@H](O5)CO)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as N-glycosyl compound . It is also related to or classified as azabicycloalkane, pyrimidone, aminopyrimidine.