jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(C)NCC(C1=CC=CC=C1Cl)O
The molecule is a member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(propan-2-yl)amino]ethyl group at position 2. It is a member of monochlorobenzenes, a member of ethanolamines and a secondary amino compound.
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C
The molecule is a pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables. It has a role as an anti-inflammatory drug and a plant metabolite. It is a secondary alcohol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O
The molecule is a 5-hydroxyuridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
SMILES: CC/C=C\\CC/C=C/C=C\\CCCCCCCC(=O)O
The molecule is a 9,11,15-octadecatrienoic acid in which the configuration of the double bonds at positions 9 and 15 is Z, while that of the double bond at position 11 is E.
SMILES: CSC([C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
The molecule is an alpha-amino-acid anion obtained by deprotonation of the two carboxy groups and protonation of the amino group of 3-methylthioaspartic acid. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a 3-methylthioaspartic acid.
SMILES: CC/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-pentadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-pentadecadienoyl-CoA(4-).
SMILES: CC(C)CNC(=O)/C=C/C=C/CCCCC1=CC2=C(C=C1)OCO2
The molecule is an alkaloid enamide that is (2E,4E)-N-(2-methylpropyl)nona-2,4-dienamide substituted at position 9 by a 1,3-benzodioxol-5-yl group. Isolated from Piper sarmentosum, it has been found to induce apoptosis in HT-29 cells. It has a role as a metabolite, an apoptosis inducer and a plant metabolite. It is an alkaloid, an enamide, a member of benzodioxoles and a secondary carboxamide. It derives from a 2-methylpropanamine.
SMILES: CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
The molecule is a leukotriene composed of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid having (5S)-hydroxy and (6R)-(L-gamma-glutamyl-L-cystein-S-yl) substituents. It has a role as a human metabolite. It is an organic sulfide, a dipeptide and a leukotriene. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene F4(2-).
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)O
The molecule is a branched amino hexasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end and an alpha-L-fucosyl residue attached at the 3-position of the N-acetyl-D-glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
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(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
The molecule is a branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage] and two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)O)O
The molecule is a linear amino tetrasaccharide comprising two N-acetyl-alpha-neuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
SMILES: CC(C1=C(C2=CC=CC=C2C(=O)C1=O)[O-])C3=C(C4=CC=CC=C4C(=O)C3=O)[O-].[Na+].[Na+]
The molecule is an organic sodium salt that is the disodium salt of impatienol. Isolated from the corolla of Impatiens balsamina, it exhibits inhibitory activity against COX-2. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains an impatienol(2-).
SMILES: C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)[O-]
The molecule is a phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is a conjugate base of a 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=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)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O
The molecule is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(1-).
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCCCCCCCC)COP(=O)(O)OCCN
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is a tautomer of a 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(C)C)/C)/C)C
The molecule is an apo carotenoid triterpenoid that is tetracosane which is substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23, and contains double bonds at the 2-3 and 22-23 positions, and E-double bonds at the 4-5, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, and 18-19 positions. It is a yellow carotenoid pigment of Staphylococcus aureus. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
SMILES: C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O
The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30. It has a role as an immunomodulator and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It is a conjugate acid of a glycyrrhetinate. It derives from a hydride of an oleanane.
SMILES: CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetic acid with the amino group of 2,6-dimethylaniline. It is a monocarboxylic acid amide, an aromatic amide, a N-alkylpiperazine, a secondary alcohol and a monomethoxybenzene.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
The molecule is an ultra-long-chain fatty acid anion that is the conjugate base of tetratriacontanoic aacid, obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a tetratriacontanoic acid.
SMILES: CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O)O
The molecule is an anionic C20 phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of C20 phytosphingosine 1-phosphate; major species at pH 7.3. It derives from a C20 phytosphingosine(1+). It is a conjugate acid of a C20 phytosphingosine 1-phosphate.
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is an optically active form of 15-HETE having 15(S)-configuration.. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 15(S)-HETE(1-). It is an enantiomer of a 15(R)-HETE.
SMILES: CCCC(=O)NCC(=O)O
The molecule is a N-acylglycine obtained by formal condensation of the carboxy group of butyric acid with the amino group of glycine. It has a role as a human urinary metabolite. It derives from a butyric acid. It is a conjugate acid of a butyrylglycinate.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#24 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#24 and a (3R)-3,14-dihydroxymyristic acid. It is a conjugate acid of a bhos#24(1-).
SMILES: C1C[C@H](N(C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)N)C(=O)O
The molecule is a dipeptide consisting of L-proline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group.
SMILES: C(=C/C(=O)[O-])\\C=C(\\C(=O)[O-])/N
The molecule is dicarboxylate anion of 2-aminomuconic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid and a 2-ammoniomuconate(1-).
SMILES: CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCC(=O)O
The molecule is a carbocyclic fatty acid that is cyclopent-2-en-1-one which has been substituted at positions 4 and 5 by 5-carboxypentyl and (2ZZ)-pent-2-en-1-yl groups, respectively (the S,S stereoisomer). It is an intermediate in the synthesis of jasmonic acid from hexadecatrienoic acid. It is a carbocyclic fatty acid, an oxo fatty acid, an enone and a polyunsaturated fatty acid. It is a conjugate acid of a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate.
SMILES: COC1=C2C(=CC3=C1OCO3)O[C@@H]([C@H](C2=O)O)C4=CC=CC=C4
The molecule is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 3, a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of dihydroflavonols, a monomethoxyflavanone, an extended flavonoid and a secondary alpha-hydroxy ketone.
SMILES: C[C@@H]([C@H](P(=O)([O-])[O-])S)O
The molecule is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid; major species at pH 7.3. It is a conjugate base of a [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)OC
The molecule is a 2-hydroxy steroid that is 2-hydroxyestrone in which the hydroxy group at position 3 has been converted to the corresponding methyl ether. It is a 2-hydroxy steroid, a 17-oxo steroid and an aromatic ether. It derives from a 2-hydroxyestrone.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC[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
The molecule is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA.
SMILES: [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Cd+2]
The molecule is an inorganic nitrate salt having Cd(2+) as the counterion. It has a role as a carcinogenic agent, a hepatotoxic agent and a genotoxin. It is a cadmium salt and an inorganic nitrate salt. It contains a cadmium(2+).
SMILES: CCCCC1=C(N=C(NC1=O)N(C)C)C
The molecule is a member of the class of aminopyrimidines that is 2-dimethylaminopyrimidine carrying methyl, butyl and hydroxy substituents at posiitons 4, 5 and 6 respectively. A fungicide first marketed in 1970, and used particularly in glasshouses to control powdery mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a tertiary amino compound, a hydroxypyrimidine and a pyrimidine fungicide.
SMILES: C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
The molecule is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a member of indoles, a glutathione conjugate and a N-hydroxyimidothioate. It is a conjugate acid of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-).
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylcholine 36:2 in which the acyl groups positions 1 and 2 are specified as octadecanoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and an octadecanoic acid.
SMILES: C1=CC(=CC(=C1)C(=O)[O-])C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
The molecule is a 5-oxo monocarboxylic acid anion that is the conjugate base of aminodeoxyfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aminodeoxyfutalosine.
SMILES: CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O)O
The molecule is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17S-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, an estrogen receptor agonist, an anti-obesity agent and a rat metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D2(1-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O
The molecule is an estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer). It is a 17alpha-hydroxy steroid, a 3-hydroxy steroid and an estradiol.
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)CO)O[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)O)CO)O)NC(=O)C)CO)O)O
The molecule is a linear amino trisaccharide consisting of two alpha-(1->3)-linked N-acetyl-galactosamine units, which are in turn linked beta-(1->3) to an alpha-galactose unit at the reducing end. It is an amino trisaccharide and a galactosamine oligosaccharide.
SMILES: C1=C(C=C(C(=C1Cl)[O-])Cl)Cl
The molecule is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group of 2,4,6-trichlorophenol. It is a conjugate base of a 2,4,6-trichlorophenol.
SMILES: C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)C(=O)O
The molecule is a C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a formyl group. It has a role as a plant metabolite. It is a dicarboxylic acid, an aldehyde and a C20-gibberellin. It is a conjugate acid of a gibberellin A24(2-).
SMILES: C[C@]12CCC3C(C1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C
The molecule is a steroid glucosiduronic acid that is (8xi,9xi,14xi)-androst-4-en-3-one carrying a glucosiduronic acid residue at position 17beta. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-oxo steroid and an enone.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CC1=CC[C@@H]2[C@@]([C@H]1CC/C=C(\\C)/CC/C=C(\\C)/CC[C@H](C(C)(C)O)O)(CCC(=O)C2(C)C)C
The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a diol and a member of hexahydronaphthalenes.
SMILES: CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O
The molecule is a D-galactose phosphate that consists of D-galactopyranose having a single phospho substituent located at the 1-position. It is an intermediate obtained during the the galactose metabolism. It has a role as a human metabolite and a fundamental metabolite. It derives from an aldehydo-D-galactose and a D-galactose.
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)NCCSC(=O)CCC4=CC(=CC=C4)O)O
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(m-hydroxyphenyl)propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(m-hydroxyphenyl)propanoyl-CoA.
SMILES: C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)([O-])[O-])O)O)O)O)O
The molecule is dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a D-glycero-D-manno-heptose 1-phosphate.
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
The molecule is an inositol phosphomannosylinositol phosphoceramide compound 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. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)(2-).
SMILES: C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\\C(=O)[C@@H](N(C3=O)C)CO)/[O-])C
The molecule is an organic anion resulting from the deprotonation of the enol moiety of equisetin. Major species at pH 7.3. It has a role as a quorum sensing inhibitor. It is a conjugate base of an equisetin.
SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O
The molecule is an acetate ester resulting from the formal condensation of the primary hydroxy group of fludrocortisone with acetic acid. A synthetic corticosteroid, it has glucocorticoid actions about 10 times as potent as hydrocortisone, while its mineralocorticoid actions are over 100 times as potent. It is used in partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenal hyperplasia. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid, an acetate ester, a mineralocorticoid, a 20-oxo steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a fludrocortisone.
SMILES: CC(C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O
The molecule is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 8 and a 1-hydroxyethyl group at position 2. Isolated from Tabebuia impetiginosa and Kigelia pinnata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.
SMILES: C[C@]12CCC/C(=C\\C=C/3\\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2[C@](C)(CCCC(C)(C)O)O
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 25. It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
SMILES: C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
The molecule is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate acid of a tetrahydrofolyl-poly(glutamate) macromolecule.
SMILES: C12C(=NC(=O)N1)NC(=O)NC2=O
The molecule is a uric acid. It is a tautomer of a 9H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one and a 7,9-dihydro-1H-purine-2,6,8(3H)-trione.
SMILES: C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O
The molecule is a perfluorinated compound that is 2-propoxypentanoic acid in which all 11 of the hydrogens attached to carbon atoms have been replaced by fluorine atoms. Used as an alternative to perfluorooctanoic acid in the fluoropolymer industry for years, its widespread environmental distribution, high bioaccumulation capability, and human exposure have caused great concern, particularly as its potential toxicity and health risk is still largely unknown. It is a monocarboxylic acid, a perfluorinated compound and an ether.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 16:0. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine.
SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N
The molecule is a benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a drug allergen. It is a benzoate ester, a substituted aniline and a tertiary amino compound. It derives from a 2-diethylaminoethanol and a 4-aminobenzoic acid. It is a conjugate base of a procaine(1+).