mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It has the role of antineoplastic agent. It has the role of platelet aggregation inhibitor. It has the role of plant metabolite. It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre.  It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as aliphatic sulfide, carbohydrate acid ester, trisaccharide derivative.
The molecule <smiles>CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2</smiles> is an aminoquinoline that consists of quinoline in which the hydrogen at position 2 is substituted by a 4-methylpiperazin-1-yl group. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a serotonergic agonist. It is a N-alkylpiperazine, a N-arylpiperazine and an aminoquinoline.
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)c1cccs1</smiles> is an acyl-CoA(4-) that is the tetraanion of thiophene-2-carbonyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is the N(6)-dimethylallyl derivative of adenosine 5'-monophosphate. It is a conjugate acid of N(6)-(dimethylallyl)adenosine 5'-phosphate(2-). It is also related to or classified as N(6)-dimethylallyladenosine 5'-monophosphate.
The molecule <smiles>[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 A organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A4 acid. It is also related to or classified as organosulfate oxoanion .
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](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC(C)N(C)S(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)N2C(=O)C=C(N(C2=O)C)C(F)(F)F</smiles> is a member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isopropyl group, while the other has been substituted by a 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoyl group. An important BASF herbicide, not registered in Europe but sold in USA, Canada and several other countries to control weeds in a wide range of food crops. Often mixed with other products such as glyphosate. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monochlorobenzenes, a member of monofluorobenzenes and a member of sulfamides. It derives from a uracil.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. 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](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  organosulfate oxoanion obtained by the deprotonation of the sulfo group of  holothurin A3 acid. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. Its functional parent is alpha-D-glucose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCC3=CC=C(C=C3)O</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
The molecule <smiles>CSCCCCCCCCC(C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N,N-dihydroxyhexahomomethioninate.
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)CCO</smiles> is 3-hydroxypropanoyl-CoA. It has the role of mouse metabolite. Its functional parent is propionyl-CoA. Its functional parent is 3-hydroxypropionic acid. It is a conjugate acid of 3-hydroxypropanoyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA .
The molecule <smiles>COc1cc2[nH]c3c(C)[nH+]ccc3c2cc1Br</smiles> is an organic cation that is the conjugate acid of 6-bromoharmine. It is a conjugate acid of 6-bromoharmine. It is also related to or classified as organic cation.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It has the role of epitope. Its functional parent is alpha-D-galactose. It is also related to or classified as glycodihydroceramide .
The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O</smiles> is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A9(1-).
The molecule <smiles>O=C1N2C(C(=O)OC(/C(=C/C(C(O)C)C)/C)CC=C(C(O)C(CC(C=C(C(CC(CC(C(C(CC3OC(C1=O)(O)C(CC3)C)O)C)O)O)O)C)C)C)CC)CCC2</smiles> is 3-normeridamycin. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CC[C@H](C)C(C)C</smiles> is A steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid G. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an 4-deoxy-alpha-D-xylo-hexopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)O)O)O)O)O</smiles> is a xylonic acid. It is a conjugate acid of a L-xylonate. It is an enantiomer of a D-xylonic acid.
The molecule <smiles>CCC(CC)(CC(=O)Nc1cccc(\C=C\c2nc(cs2)C2CCC2)c1)C(O)=O</smiles> is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma. It has the role of anti-arrhythmia drug. It has the role of leukotriene antagonist. It has the role of anti-asthmatic drug. It is also related to or classified as carboxylic acid . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>O=C1C2=C(OC)C3=C(C4=C(O)C(=C(CN)C=C4CC3)C(=O)O)C(=C2C(=O)C=5C1=C(O)C(=C(O)C5)C)O</smiles> is Akazamicin. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC(C)C(C)(C)CC</smiles> is A steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid F. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>O.O.[Mg++].[O-]C=O.[O-]C=O</smiles> is the magnesium salt of formic acid, which exists in the solid state as a dihydrate. Its functional parent is formic acid. It is also related to or classified as magnesium salt, hydrate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA.
The molecule <smiles>OC1CC2C(C3C(C4C(C5C(N6C(C5C)CCC(C6)C)C4)(CC3)C)CC2)(CC1)C</smiles> is 3-Epidemissidine. It is also related to or classified as alkaloid . It is also related to or classified as steroid . It is also related to or classified as organic heteropolycyclic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a branched amino tetrasaccharide comprising beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCC(C)(O)C(O)CC(O)=O</smiles> is A dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 4 and a methyl substituent at position 4. Its functional parent is hexadecanoic acid. It is also related to or classified as long-chain fatty acid .   It is also related to or classified as 3-hydroxy fatty acid . It is also related to or classified as branched-chain fatty acid, dihydroxy monocarboxylic acid.
The molecule <smiles>[Na+].[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of sodium. It has the role of fertilizer. It is also related to or classified as inorganic sodium salt, inorganic nitrate salt.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopristanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-oxopristanoyl-CoA.
The molecule <smiles>CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an N(6')-acetylkanamycin derived from kanamycin B. Its functional parent is kanamycin B. It is also related to or classified as N(6')-acetylkanamycin.
The molecule <smiles>C1=CC=C2C=NC=CC2=C1</smiles> is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of isoquinolines.
The molecule <smiles>C[C@@]\\1([C@@H](/C/2=C/C3=N/C(=C\\C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C1\\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/[C@H]([C@]3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O</smiles> is the second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework. It has a role as an Escherichia coli metabolite. It is a precorrin and a member of isobacteriochlorins. It is a conjugate acid of a precorrin-2(7-).
The molecule <smiles>C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O)O</smiles> is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene bearing additional 1beta- and 3alpha-hydroxy substituents. It has a role as a metabolite. It derives from a (+)-5-epi-aristolochene.
The molecule <smiles>OC(=O)C1(O)Oc2ccccc2C=C1</smiles> is A chromenemonocarboxylic acid that consists of chromene bearing carboxy and hydroxy substituents at the 2-position. It is a conjugate acid of 2-hydroxychromene-2-carboxylate. It is also related to or classified as chromenol, chromenemonocarboxylic acid.
The molecule <smiles>CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a lipoxygenase inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic and a prodrug. It is a N-acylindole, an aromatic ether, a carboxylic ester, a N-alkylpiperazine, a member of benzamides and a member of monochlorobenzenes. It derives from an indometacin and a proglumide.
The molecule <smiles>C1C=2C=3C(NC2[C@]4(N5[C@@]1([C@]([C@](C4)(/C(/C5)=C(\C)/[H])[H])(C=O)C(OC)=O)[H])[H])=CC=CC3</smiles> is polyneuridine aldehyde. Its functional parent is sarpagine. It is also related to or classified as aldehyde . It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, alkaloid ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
The molecule <smiles>C([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O)O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the free phosphate OH group of 1-(sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(sn-glycero-3-phospho)-1D-myo-inositol.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 12-ethyl-8-propyl-3-vinylbacteriochlorophyllide d, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and docosanoyl respectively. It derives from a cis-vaccenic acid and a docosanoic acid.
The molecule <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=CC(C[C@@H]1[C@](O)(C)CC2)=C)CCC)C)CC(=O)O</smiles> is Weishanmycin A1. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.
The molecule <smiles>OC=1C(=C(CCCCCCC/C=C\CCCCCCCC)C=CC1)C(O)=O</smiles> is 6-((Z)-pentadec-8-en-1-yl)salicylic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)OC</smiles> is N-[(5R,6R,9R)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC</smiles> is a trialkyl phosphate in which the alkyl group specified is 2-butoxyethyl. It has a role as an environmental contaminant and a flame retardant.
The molecule <smiles>O=C(OC)C=1C2=C(C=CC=C2)N(C1)C(C=C)(C)C</smiles> is 1H-indole-3-carboxylic acid, 1-(1,1-dimethyl-2-propenyl) methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@H](CCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (13R)-13-hydroxymyristic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (13R)-13-hydroxymyristic acid.
The molecule <smiles>C1CC(C(=O)NC1)N</smiles> is a delta-lactam that is 2-piperidone substituted at position 3 by an amino group. It has a role as a human metabolite. It is a member of piperidones, a primary amino compound and a delta-lactam.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS(O)(=O)=O)C)[H])[H])C)[H])C</smiles> is A synthetic cholanoid that is a sulfonic acid analogue of chenodeoxycholic acid. It is a conjugate acid of 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as cholanoid, alkanesulfonic acid.
The molecule <smiles>O=C1C=2OC([C@H]3[C@@H](O)[C@H](O)C(=CC3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> is Naphthgeranine D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C(CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC=C(OC)C=C3</smiles> is 5,7,8-trihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[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](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, two monophosphorylated L-alpha-D-Hep residues, two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an amino octasaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate.
The molecule <smiles>CC(CCC(C(=O)[O-])[NH3+])[NH3+]</smiles> is the conjugate acid of 2,5-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a 2,5-diaminohexanoic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OS(=O)(=O)[O-]</smiles> is the organosulfate oxoanion formed by proton loss from the sulfate group of 6-O-sulfo-D-glucosamine. It is a conjugate base of a 6-O-sulfo-D-glucosamine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is 1-(2-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-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>CCCC/C=C\\C=C\\CCCCCCCCCC(=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 octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E,13Z)-octadecadienoic acid. It is a conjugate acid of an (11E,13Z)-octadecadienoyl-CoA(4-).
The molecule <smiles>O1C2C(C3(C(C4C(C5(C(CC4)CC(O)CC5)C)CC3)C2)C)C(C16N(CC(CC6)C)C)C</smiles> is 28-Methylspirosolan-3-ol. It is also related to or classified as steroid . It is also related to or classified as azaspiro compound, oxaspiro compound.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a pentacyclic triterpenoid that is oleanolic acid substituted by a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position O-3. A natural product found in Luffa acutangula and Viola hondoensis. It has a role as a metabolite. It is a disaccharide derivative, a glycoside, a pentacyclic triterpenoid and a monocarboxylic acid. It derives from an oleanolic acid.
The molecule <smiles>OP(O)(O)=[Se]</smiles> is selenophosphoric acid. It is a conjugate acid of hydrogenselenophosphate. It is also related to or classified as phosphoric acid derivative.
The molecule <smiles>CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a peptide anion arising from deprotonation of all four carboxy groups of 5-methyltetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-methyltetrahydropteroyltri-L-glutamic acid.
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)C(=O)C3CCCCC3)C</smiles> is 1-[(4S,7S,8R)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is 1-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.