mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O</smiles> is A  C20-gibberellin with a heteropentacyclic skeleton that incorporates a lactone moiety. It has the role of plant metabolite. It is a conjugate acid of gibberellin A44(1-).  It is also related to or classified as lactone . It is also related to or classified as C20-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C[C@@H]1[C@H](C(=O)[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-glucose. It is a conjugate base of a dTDP-3-dehydro-6-deoxy-alpha-D-glucose.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=CCSC[C@@H](C([O-])=O)[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-allylcysteine. Major species at pH 7.3. It has the role of metabolite. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>OC(CCC([O-])=O)C=C(O)C([O-])=O</smiles> is dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC/C=C/CC/C=C/C=C/CCCCCCCC(=O)[O-]</smiles> is any octadecatrienoate having double bonds at positions 9, 11 and 15. It is a conjugate base of a 9,11,15-octadecatrienoic acid.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-allyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CC(C)C[C@@H](N)C(O)=O</smiles> is the D-enantiomer of leucine. It has the role of Saccharomyces cerevisiae metabolite. It has the role of bacterial metabolite. It is a conjugate acid of D-leucinate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as leucine .
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin T. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent and an antineoplastic agent. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T.
The molecule <smiles>OCC1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the dianion of L-tagatofuranose 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has the role of bacterial metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O[C@@H](COP(=O)(OCCN)O)CO/C=C\CCCCCCCCCCCCCC)=O</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It has the role of mouse metabolite. Its functional parent is arachidonic acid. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>OCNC(O)=O</smiles> is (hydroxymethyl)carbamic acid. Its functional parent is carbamic acid. It is also related to or classified as amino acid.
The molecule <smiles>C[N+](C)(C)[C@@H](CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)N</smiles> is a quaternary ammonium ion that is the derivative of L-histidine having a 4-amino-4-oxo-3-(trimethylammonio)butyl group at the 2-position of the imidazole ring. It is a tautomer of a diphthamide zwitterion.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-mannopyranose in which the anomeric centre has beta configuration. It has the role of epitope. It is also related to or classified as D-mannopyranose .
The molecule <smiles>OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O</smiles> is benzene substituted at the 1,2, and 4 positions by carboxy groups. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion arising from deprotonation of both carboxylic acid groups of (6S)-5-formyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (6S)-5-formyltetrahydrofolic acid.
The molecule <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC)=O</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively. It is also related to or classified as 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1</smiles> is A carboxylic ester obtained by formal condensation between 2-(4-chlorophenyl)-3-methylbutyric acid and cyano(3-phenoxyphenyl)methanol. It has the role of pyrethroid ester insecticide. It has the role of pyrethroid ester acaricide. Its functional parent is 2-(4-chlorophenyl)-3-methylbutyric acid. It is also related to or classified as carboxylic ester . It is also related to or classified as aromatic ether, monochlorobenzenes.
The molecule <smiles>O=C1O[C@@H]2C3=C(O[C@@H]4[C@H]2[C@H](CO4)C)[C@@H]5[C@@]67C=8C(C(=O)OC6)=C(O)C=C(C8C([C@H]([C@@]5(C=9C3=C1C(O)=CC9C)OC)[C@@H]7OC(=O)C)=O)C</smiles> is Talaroketal B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of hyocholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a hyocholic acid 6-O-(beta-D-glucuronide).
The molecule <smiles>Cn1cncc1C[C@H](N)C(O)=O</smiles> is A L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-histidine derivative.
The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)O</smiles> is a benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a benzoate ester and an ethyl ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of an ethyl 4-hydroxybenzoate sulfate(1-).
The molecule <smiles>CCOC(=O)CC1=CSC(=N1)SCC(=O)NC2=C(C3=C(S2)CCC3)C(=O)N</smiles> is 2-[2-[[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]thio]-4-thiazolyl]acetic acid ethyl ester. It is also related to or classified as thiophenes, aromatic amide.
The molecule <smiles>CC(=O)[C@@H](C1=CC=CC=C1)O</smiles> is a 1-hydroxy-1-phenylpropan-2-one that has (R)-configuration. It is used as a precursor for the production of ephedrine and pseudoephedrine. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a (S)-phenylacetylcarbinol.
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)(OCCN)O</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has the role of mouse metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(4-chlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>CSCCCCCCC[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxypentahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-pentahomomethionine.
The molecule <smiles>NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is A homocarnosine that has S configuration. It has the role of human metabolite. It is also related to or classified as homocarnosine . It is also related to or classified as dipeptide . It is also related to or classified as N-acyl-L-alpha-amino acid, L-histidine derivative.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O)[O-]</smiles> is a pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root. It has a role as a metabolite. It is a member of pyrrolizines, a but-2-enoate ester and a tertiary amine oxide. It derives from a symphytine.
The molecule <smiles>O=C1N[C@H](CC(C)C)C(=C1C(=O)C)O</smiles> is Mutanocyclin. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0).
The molecule <smiles>C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CC=CC=N2)OC(F)F</smiles> is 2-pyridinecarboxylic acid [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O</smiles> is A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking an OH group at C-2 (gibbane numbering). It has the role of mouse metabolite. It has the role of plant metabolite. It is a conjugate acid of gibberellin A20(1-).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C1C/C(=C/C(=O)C(=O)O)/C=C[C@@H]1O</smiles> is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1Z,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C</smiles> is 5beta-cholestane-3alpha,7alpha,24-triol. It has the role of bile acid metabolite. 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 24-hydroxy steroid.
The molecule <smiles>[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[NH3+])(=O)[O-]</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a CDP-glycerol that is 2,3-bis-(O-phytanyl)-sn-glycerol (archaeol) having a CDP moiety attached at position 1. It is a member of CDP-glycerols and an ether lipid. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a CDP-2,3-bis-(O-phytanyl)-sn-glycerol(2-).
The molecule <smiles>O1[C@@H](CCC=2C1=CC(O)=CC2O)C3=CC(OC)=C(OC)C=C3</smiles> is Diffutidin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A very long-chain fatty acid that is hexacosanoic (cerotic) acid substituted at position 2 by a hydroxy group. Its functional parent is hexacosanoic acid. It is a conjugate acid of 2-hydroxyhexacosanoate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A disaccharide formed between beta-D-galactose and D-gluconic acid. It has the role of antioxidant. Its functional parent is lactose. It is a conjugate acid of lactobionate. It is also related to or classified as disaccharide .
The molecule <smiles>[H+].[H+].COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.[O-]S(=O)(=O)[O-]</smiles> is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 2:1 ratio. It has a role as an antimalarial. It contains a quinine and a quinine(1+).
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO</smiles> is 5beta-cholestane-3alpha,7alpha,24,26-tetrol. It has the role of bile acid metabolite. 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 26-hydroxy steroid, 24-hydroxy steroid.
The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C(=C4)OC)OC)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is malvidin(1-). It is also related to or classified as oxonium betaine.
The molecule <smiles>[C@@](C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl</smiles> is A (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol that has S configuration. It is also related to or classified as (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phosphoglycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1-palmitoyl-sn-glycero-3-phosphoglycerol(1-).
The molecule <smiles>S1CC(NC1=S)C(O)=O</smiles> is 2-Thioxothiazolidine-4-carboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCN(CCCNC1=C(C(=O)C1=O)N2CCC(CC2)C(=O)OCC)C3=CC=CC=C3</smiles> is 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxo-1-cyclobutenyl]-4-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@H](CC[C@@]31OC2=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is gibberellin A2 O-beta-D-glucoside. Its functional parent is gibberellin A2. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>CC1=CCC2(CC1)C(=C)CCCC2(C)C</smiles> is A carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7. It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>C1=C(OC(=C1)C=O)C=O</smiles> is a member of the class of furans carrying two formyl substituents at positions 2 and 5. It is a member of furans, an arenecarbaldehyde and a dialdehyde.
The molecule <smiles>COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> is conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group. It is also related to or classified as flavonol oxoanion .
The molecule <smiles>[C@](C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl</smiles> is A (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol that has R configuration. It is also related to or classified as (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol .
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</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising a sequence of alpha-L-fucosyl, N-acetyl-beta-D-glucosyl and alpha-D-mannose residues linked glycodically (1->3) and (1->2), to the N-acetyl-beta-D-glucosyl residue is also linked (1->4) a beta-D-galactosyl residue.  It is also related to or classified as oligosaccharide . It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)[NH3+])[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin B. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin B.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> is Haploside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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)C3=CC=CC=C3</smiles> is N-[[(3S,9R,10S)-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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O</smiles> is A C20-gibberellin. It has the role of plant metabolite. It is a conjugate acid of gibberellin A19(2-). It is also related to or classified as C20-gibberellin, dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-). It derives from a N-octodecanoylsphinganine.
The molecule <smiles>Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1</smiles> is the dianion formed by removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate. It is also related to or classified as N-glycosyl compound . It is also related to or classified as ribose monophosphate, pyrimidone, aminopyrimidine, organophosphate oxoanion.
The molecule <smiles>COc1ccc2C3COc4cc(O)ccc4C3Oc2c1</smiles> is A member of the class of pterocarpans that is 3-hydroxyptercarpan with a methoxy substituent at position 9. It has the role of phytoalexin. It is also related to or classified as pterocarpans .
The molecule <smiles>[H]C(=O)C(=C)C1CC=C(C)C1(C)C</smiles> is 2-(2,2,3-trimethylcyclopent-3-enyl)acrylaldehyde. Its functional parent is acrolein. Its functional parent is alpha-campholenaldehyde. It is also related to or classified as enal .
The molecule <smiles>O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H]1N=C(C2=C(O)C=CC=C2)OC1)/C=C\CCCCCCCCCCCCC</smiles> is Nocardichelin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl</smiles> is A member of the class of pyrimidines that is methanol in which the hydrogens of the methyl group have been replaced by pyrimidin-5-yl, phenyl, and 2,4-dichlorophenyl groups, respectively. It is also related to or classified as dichlorobenzene . It is also related to or classified as tertiary alcohol . It is also related to or classified as aromatic alcohol . It is also related to or classified as pyrimidines.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(4-fluorophenyl)-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=CCSC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-allylcysteine. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a S-allylcysteine.