mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[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 consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylethanolamine 40:6 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 40:6 zwitterion .
The molecule <smiles>[NH3+][C@@H](CCCNO)C([O-])=O</smiles> is an amino acid zwitterion obtained from N(5)-hydroxy-L-ornithine by transfer of a proton from the alpha-carboxy group to the amino group. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylserine 38:6 that is the conjugate base of hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is also related to or classified as phosphatidylserine 38:6(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</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)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as 1-O-(1Z-octadecenyl)-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>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is also related to or classified as phosphatidylserine 40:6(1-) .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> is A menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration. It has the role of antioxidant. It has the role of bone density conservation agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. It is also related to or classified as menaquinone .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O</smiles> is A retinal in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It is also related to or classified as retinal .
The molecule <smiles>COc1cc(C)c2ccc(O)c(C([O-])=O)c2c1</smiles> is A member of the class of naphthoates that is 1-naphthoate substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as naphthoate .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[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 pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has the role of carbohydrate allergen. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12</smiles> is A tricyclic diterpenoid that is ent-sandaracopimaradiene bearing additional hydroxy and oxo substituents at the 3alpha- and 7-positions respectively. It has the role of plant metabolite. It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylserine 38:4 that is the conjugate base of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is also related to or classified as phosphatidylserine 38:4(1-) .
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@@H]1OC</smiles> is A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3-di-O-methyl-alpha-L-rhamnosyl residue. It has the role of bacterial metabolite. Its functional parent is tetracenomycin C. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as methyl ester . It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as phenols . It is also related to or classified as enol ether .   It is also related to or classified as enone . It is also related to or classified as tetracenomycin, tetracenequinones, monosaccharide derivative.
The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC</smiles> is A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2-O-methyl-alpha-L-rhamnosyl residue. It has the role of bacterial metabolite. Its functional parent is tetracenomycin C. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as methyl ester . It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as phenols . It is also related to or classified as enol ether .   It is also related to or classified as enone . It is also related to or classified as tetracenomycin, tetracenequinones, monosaccharide derivative.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C=1C([C@]2(C(C=3C(=C4C(=C(C(=CC4=CC3C([C@]2([C@@H](C1OC)O)O)=O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C(=O)OC)C)O)=O)O)=O</smiles> is A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by an alpha-L-rhamnosyl residue. It has the role of bacterial metabolite. Its functional parent is tetracenomycin C. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as methyl ester . It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as phenols .  It is also related to or classified as enol ether .  It is also related to or classified as enone . It is also related to or classified as cyclic ketone, tetracenomycin, monosaccharide derivative.
The molecule <smiles>Cc1cc(O)cc2c(C([O-])=O)c(O)ccc12</smiles> is A member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as naphthoate .
The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> is A prenylnaphthoquinone obtained by hydroxylation of one of the terminal methyl groups of menaquinone-4. It has the role of human metabolite. Its functional parent is menaquinone-4. It is also related to or classified as primary alcohol . It is also related to or classified as prenylnaphthoquinone.
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@](C)(O)CCCC(C)C</smiles> is an  oxysterol that is  cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20R-stereoisomer). It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is cholesterol.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as C27-steroid, 17alpha-hydroxy steroid, 20-hydroxy steroid, oxysterol.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-rhodosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O</smiles> is A hexaric acid anion obtained by deprotonation of the two carboxy groups of 3-deoxy-D-threo-hex-2-ulosaric acid; major species at pH 7.3. It is also related to or classified as hexaric acid anion.
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC</smiles> is A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl residue. It has the role of bacterial metabolite. Its functional parent is tetracenomycin C. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as methyl ester . It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as phenols . It is also related to or classified as enol ether .  It is also related to or classified as enone . It is also related to or classified as tetracenequinones, monosaccharide derivative.
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as zwitterion .
The molecule <smiles>C[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CCO2</smiles> is A diterpenoid derived from sclareol that is responsible for the odour of ambergris (a solid, waxy, flammable substance produced in the digestive system of sperm whales). It is also related to or classified as diterpenoid . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of eight alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 8). It is also related to or classified as [8)-alpha-Neu5Ac-(2->]n, amino octasaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 5). It is also related to or classified as amino pentasaccharide, [8)-alpha-Neu5Ac-(2->]n.
The molecule <smiles>CC(C)=CCc1cccc2Nc3cccc(C([O-])=O)c3Nc12</smiles> is A monocarboxylic acid anion that is the conjugate base of 5,10-9-dimethylallyldihydrophenazine-1-carboxylic acid, 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 .
The molecule <smiles>COc1cc(OC)c(\C=C\C)cc1OC</smiles> is the trans-isomer of  asarone. It has the role of anticonvulsant. It has the role of GABA modulator. It is also related to or classified as asarone .
The molecule <smiles>CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> is A member of the class of phylloquinones obtained by hydroxylation of one of the terminal methyl groups of phylloquinone itself. It is also related to or classified as primary alcohol . It is also related to or classified as phylloquinones.
The molecule <smiles>[O-]C(=O)c1cccc2Nc3ccccc3Nc12</smiles> is A monocarboxylic acid anion that is the conjugate base of 5,10-dihydrophenazine-1-carboxylic acid, 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 .
The molecule <smiles>CC(C)=CCOc1ccc(C[C@H]([NH3+])C([O-])=O)cc1</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of 4-O-dimethylallyl-L-tyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[Na+].[O-]C(=O)C[N+]12CC[N+]34CC(=O)O[Fe--]13(OC(=O)C2)OC(=O)C4</smiles> is an iron chelate resulting from the deprotonation of all four carboxy groups of ethylenediaminetetraacetic acid and the addition of an iron(3+) and a sodium ion. It is used for the treatment of iron deficiency anaemia. It is also related to or classified as organic sodium salt, iron chelate.
The molecule <smiles>CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C</smiles> is A 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has the role of expectorant. It is also related to or classified as 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one .
The molecule <smiles>CCOC(=O)C(C)O</smiles> is the ethyl ester obtained of 2-hydroxypropanoic acid. It has the role of metabolite. Its functional parent is 2-hydroxypropanoic acid. It is also related to or classified as ethyl ester . It is also related to or classified as lactate ester . It is also related to or classified as secondary alcohol .
The molecule <smiles>CCOC(=O)[C@@H](C)O</smiles> is the (2R)-enantiomer of ethyl lactate. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is (R)-lactic acid. It is also related to or classified as ethyl 2-hydroxypropanoate .
The molecule <smiles>O=C1CCCCCCC\C=C/CCCCCCC1</smiles> is A macrocycle that is cycloheptadecanone with an unsaturation at position 9 (the 9Z-stereoisomer). It has been found in African Civets. It has the role of pheromone. It has the role of fragrance. It has the role of animal metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as cyclic ketone.
The molecule <smiles>CC1=CC(=O)C2CC1C2(C)C</smiles> is A carbobicyclic compound that is bicyclo[3.1.1]heptane which is substituted by an oxo group at position 2 and by methyl groups at positions 4, 6 and 6, and which contains a double bond between positions 3 and 4.   It is also related to or classified as enone . It is also related to or classified as carbobicyclic compound, cyclic ketone.
The molecule <smiles>C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@@]3(C)O)\C(C)=C/C[C@@H]12</smiles> is A sesterterpenoid that is (7Z)-ophiobola-7,19-diene carrying a hydroxy substituent at position 3. It has the role of fungal metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesterterpenoid, carbotricyclic compound.
The molecule <smiles>C\C(CCC1C(=C)CCCC1(C)C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C</smiles> is A triterpenoid alcohol that is a constituent of ambergris, an intestinal secretion of the sperm whale Physeter catodon. It has the role of hypoglycemic agent. It has the role of mammalian metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCC[C@H](O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydrolipoxin A4; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12</smiles> is A member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It is a potent ATP-competitive inhibitor of the Src family of protein tyrosine kinases. It has the role of geroprotector. It has the role of beta-adrenergic antagonist. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as aromatic amine, pyrazolopyrimidine, monochlorobenzenes.
The molecule <smiles>[O-]c1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O</smiles> is A flavonoid oxoanion that is the conjugate base of pseudobaptigenin, obtained by deprotonation of the hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antiprotozoal drug. It has the role of plant metabolite. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CCOC(=O)[C@H](C)O</smiles> is the (2S)-enantiomer of ethyl lactate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as ethyl 2-hydroxypropanoate .
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c([O-])cc2o1</smiles> is A flavonoid oxoanion that is the conjugate base of scutellarein, obtained by selective deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2-deoxy-beta-L-fucose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively; major species at pH 7.3. Its functional parent is 1-O-octadecyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is also related to or classified as 1-O-(1Z-octadecenyl)-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)=CCCC(C)(OC(C)=O)C=C</smiles> is A monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. Its functional parent is linalool.  It is also related to or classified as acetate ester . It is also related to or classified as monoterpenoid.
The molecule <smiles>OCC(C(O)=O)c1cccc(O)c1</smiles> is A hydroxy monocarboxylic acid that is propionic acid substituted by a hydroxy group at position 3 and a 3-hydroxyphenyl group at position 2. It is a metabolite of flavonoids and has been identified as one of the major phenolic acids in human urine. It has the role of human xenobiotic metabolite. Its functional parent is propionic acid. It is also related to or classified as phenols . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>COc1cccc(C=O)c1O</smiles> is A member of the class of benzaldehydes that is  salicylaldehyde substituted by a methoxy group at position 3. It has the role of antimutagen. It has the role of plant metabolite. Its functional parent is salicylaldehyde. It is also related to or classified as guaiacols . It is also related to or classified as benzaldehydes.
The molecule <smiles>COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at position 4 by a 2-chloro-5-methoxyanilino group, at position 6 by a methoxy group and at position 7 by a 3-(morpholin-4-yl)propoxy group. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor.    It is also related to or classified as polyether . It is also related to or classified as aromatic ether, quinazolines, morpholines, secondary amino compound, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-(1Z-alk-1-enyl)-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</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-octadecenyl) and arachidonoyl respectively. It is also related to or classified as 1-O-(1Z-octadecenyl)-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>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-2,5-bisphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.