jablonkagroup/chebi_20 huggingface dataset:
SMILES: COC1=C(C=C(C=C1)/C(=C\\C(=O)N2CCOCC2)/C3=CC=C(C=C3)F)OC
The molecule is an enamide resulting from the formal condensation of (2Z)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. It is an aromatic ether, a member of morpholines, an organofluorine compound, a tertiary carboxamide and an enamide.
SMILES: C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)OC)C)(C)C)O
The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by an alpha-hydroxy group at position 3, an alpha-methoxy group at position 11 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a hydroxy monocarboxylic acid, an ether and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
SMILES: C1C[NH+]=C(N1)NC2=C(C=C(C=C2Cl)N)Cl
The molecule is a guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an apraclonidine.
SMILES: CCCCCCCC(=O)OCC
The molecule is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester.
SMILES: C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CNC3=O)O)O
The molecule is a 5'-deoxyribonucleoside in which hypoxanthine is attached to 5-deoxyribofuranose via a beta-N(9)-glycosidic bond. It has a role as a bacterial metabolite. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine.
SMILES: CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO)O
The molecule is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18R-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate.
SMILES: C1=C(C(=O)NC(=O)C1=O)[O-]
The molecule is an organic anion that is the conjugate base of 3,6-dihydroxypyridine-2,5-dione, obtained by selective deprotonation of the hydroxy group at positions 2. It is a conjugate base of a 3,6-dihydroxypyridine-2,5-dione.
SMILES: CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6)N)C=C4
The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 8-(4-aminopiperidin-1-yl)quinolin-2-yl group at position 1 and by a (3-methyloxetan-3-yl)methoxy group at position 5. It is an inhibitor of type III tyrosine kinases, PDGFRalpha/beta and FLT3 (IC50 of 11, 3.2, and 4 nM). Currently under clinical development for the treatment of acute myeloid leukemia. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, an aromatic ether, a member of quinolines, a member of oxetanes, an aminopiperidine and a tertiary amino compound.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](C(=O)O)O
The molecule is a HOTrE that is alpha-linolenic acid substituted at position 2 by a hydroxy group (the R-enantiomer) It is a HOTrE and a 2-hydroxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroxy-alpha-linolenate.
SMILES: CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\\Cl)/CC(=O)CC(=O)NC[C@@H](CC(=O)OC)O)OC
The molecule is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a gamma-amino acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)O
The molecule is a glucosamine phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 1-phosphate(1-).
SMILES: C([C@@H]([C@H](CO)O)O)C(=O)C(=O)[O-]
The molecule is a carbohydrate acid anion that is the conjugate base of 2-keto-3-deoxy-L-galactonic acid, obtained by deprotonation of the carboxy group. It derives from a galactonic acid. It is a conjugate base of a 2-keto-3-deoxy-L-galactonic acid.
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
The molecule is a 3beta-sterol that is 5alpha-ergosta-8,24(28)-diene substituted by geminal methyl groups at position 4 and a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite.
SMILES: CCCCC/C=C\\CC(C(C/C=C\\C/C=C\\CCCC(=O)[O-])O)O
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid.
SMILES: COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3C(=O)OC)O)OC)O
The molecule is an aporphine alkaloid that is laurolistine with a N-methoxycarbonyl group. Isolated from the aerial parts of Litsea cubeba, it exhibits antimicrobial activities. It has a role as an antimicrobial agent and a plant metabolite. It is an aromatic ether, a member of phenols, a carboxylic ester and an aporphine alkaloid. It derives from a laurolistine.
SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]
The molecule is a quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide. It has a role as a muscarinic antagonist, an antiemetic, an antispasmodic drug and a parasympatholytic. It is a quaternary ammonium salt and a bromide salt. It derives from a scopolamine.
SMILES: CCC(CC)(CC(=O)NC1=CC=CC(=C1)/C=C/C2=NC(=CS2)C3CCC3)C(=O)O
The molecule 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 a role as an anti-asthmatic drug, a leukotriene antagonist and an anti-arrhythmia drug. It is a member of 1,3-thiazoles and a carboxylic acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 18-hydroxyoctadecanoic acid (18-hydroxystearic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 18-hydroxyoctadecanoic acid. It is a conjugate acid of an oscr#32(1-).
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)N)CO)O)O)O)O)O
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-amino-2-deoxypyranose joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a primary amino compound. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpN and an alpha-L-Fucp-(1->2)-beta-D-Galp.
SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)C
The molecule is a twelve-membered oligopeptide comprising AcAsp, Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is trianion of tri-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a tri-trans,poly-cis-undecaprenyl diphosphate.
SMILES: C(C=O)O
The molecule is the glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes. It has a role as a fundamental metabolite and a human metabolite. It is a tautomer of a (Z)-1,2-ethenediol.
SMILES: CC(=CCC1=C(C=C(C=C1)C2=C(C(=O)C3=C4C(=C5C(=C3O2)CCC(O5)(C)C)CCC(O4)(C)C)O)O)C
The molecule is an extended flavonoid that is flavonol with an additional hydroxy group at position 3', two 2,2-dimethyldihydropyrano rings fused to ring A across positions 5, 6 and 7, 8 respectively and a prenyl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an extended flavonoid, a member of flavonols and an organic heterotetracyclic compound.
SMILES: C1=CC(=C(C=C1/C=C/C=O)O)O
The molecule is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups. It has a role as a metabolite. It is a member of catechols and a member of cinnamaldehydes.
SMILES: C[C@@H](CO)NC(=O)CC[C@@H](C(=O)O)N
The molecule is a N(5)-alkylglutamine obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-alaninol. It has a role as a bacterial metabolite. It derives from a (S)-2-aminopropan-1-ol. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol zwitterion.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
The molecule is a dipeptide consisting of L-tryptophan substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
SMILES: CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1-(1Z-alk-1-enyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3- phosphoserine(1-), obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine.
SMILES: C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
The molecule is a fluoroalkanoic acid that is perfluorinated undecanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from an undecanoic acid.
SMILES: CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C
The molecule is a member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is a dicarboximide, a dichlorobenzene, an oxazolidinone and an olefinic compound.
SMILES: CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
The molecule is a ribose monophosphate, a 1-ribosylbenzimidazole and a dimethylbenzimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-ribazole. It is a conjugate acid of an alpha-ribazole 5'-phosphate(2-).
SMILES: CC(C)[C@H](CC[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 and 24 (both with S-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
SMILES: C/C=C/C=C/CCCC/C=C/C1=CC(=C(C(=O)O1)C=O)OC
The molecule is a prosolanapyrone that is prosolanapyrone II in which the hydroxy group has been oxidised to afford the corresponding aldehyde. It is a prosolanapyrone and an aldehyde.
SMILES: C[C@@H](C1=CC=CC=C1)C(=O)C(=O)[O-]
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3S)-3-methyl-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S)-3-methyl-2-oxo-3-phenylpropanoic acid.
SMILES: COC1=CC=C(C=C1)C(=O)OC
The molecule is a benzoate ester obtained by the formal condensation of the carboy group of 4-methoxybenzoic acid with methanol. It is a benzoate ester and a monomethoxybenzene. It derives from a 4-methoxybenzoic acid.
SMILES: CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)O
The molecule is a benzimidazolecarboxylic acid that is benzimidazole-7-carboxylic acid substituted at position 2 by a methoxy group and at position 1 by a 2'-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl group. Used (as the prodrug, azilsartan medoxomil) for treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a benzimidazolecarboxylic acid, a 1,2,4-oxadiazole and an aromatic ether.
SMILES: C1=CC(=CC=C1CC2=CC=C(C=C2)O)O
The molecule is a bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has a role as an environmental food contaminant and a xenoestrogen. It is a diarylmethane and a bisphenol.
SMILES: C(C[C@@H](C(=O)[O-])[NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C[NH+]=C(N)N
The molecule is conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3. It is a conjugate base of a D-nopaline.
SMILES: C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCC[N+](=O)[O-])O)O
The molecule is a C-nitro compound isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent and an immunosuppressive agent. It is a C-nitro compound, a hydroxamic acid and a primary amino compound.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
The molecule is conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid.
SMILES: CSCCCCCCC[C@@H](C(=O)[O-])NO
The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxypentahomomethioninate. It is a conjugate base of a N-hydroxy-L-pentahomomethionine.
SMILES: CC1=CC2=C(C(=C(C=C2)Cl)C(=O)O)N=C1
The molecule is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional methyl and chloro substituents at positions 3 and 7 respectively. A residual herbicide used to control broad-leaved weeds on a range of crops including cereals, rape and beet. It has a role as a herbicide, an environmental contaminant and a synthetic auxin. It is a quinolinemonocarboxylic acid and an organochlorine compound.
SMILES: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
The molecule is a heparin hexadecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]7-GlcNS6S It is a heparin hexadecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)N
The molecule is a monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery. It has a role as a prodrug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.
SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl
The molecule is a biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an endothelin receptor antagonist and an anti-arrhythmia drug. It is a biphenylyltetrazole and a member of imidazoles. It is a conjugate acid of a losartan(1-).
SMILES: C1=CC=C2C(=C1)C(=C(N2)O)CC(=O)[O-]
The molecule is an indol-3-yl carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-hydroxy-(indol-3-yl)acetic acid. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a conjugate base of a 2-hydroxy-(indol-3-yl)acetic acid.
SMILES: C(CCN=C(N)N)C[C@@H](C(=O)O)N
The molecule is an L-lysine derivative that is the L-enantiomer of homoarginine. It has a role as an EC 3.1.3.1 (alkaline phosphatase) inhibitor, a human metabolite, a xenobiotic metabolite, a rat metabolite and a biomarker. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a homoarginine. It is a conjugate base of a L-homoarginine(1+).
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)C4=C(C5=CC=CC=C5C(=C4)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It is an acyl-CoA and a naphthohydroquinone. It derives from a 1,4-dihydroxy-2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoyl-CoA(4-).
SMILES: [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O
The molecule is any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxy groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts. The structure shown is that of the parent polygalacturonan. It has a role as an antidiarrhoeal drug, a food stabiliser, a food emulsifier, a food thickening agent, a food gelling agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a pectate.
SMILES: C1=CC2=CC3=C(C(=CC=C3)O)C(=C2C(=C1)O)O
The molecule is an anthracenetriol that is anthracene substituted by hydroxy groups at positions 1, 8 and 9. It is a tautomer of an anthralin.
SMILES: C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
The molecule is an anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside betaine.
SMILES: CC(=O)CC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O
The molecule is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 3-oxobutyl group. It has a role as a metabolite. It is an anthrafuran, a polyphenol, a lactol and a member of p-quinones. It is a conjugate acid of a hydroxyversicolorone(1-).
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)C[C@H](CCCCC(=O)[O-])O)O
The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxyoctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyoctanedioyl-CoA.
SMILES: C/C=C\\1/CN2CC[C@@H]1[C@@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC
The molecule is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7S is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16S)-deshydroxymethyl-stemmadenine(1+).
SMILES: [H+].[H+].C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]
The molecule is a tricarboxylic acid monoanion. It is a conjugate base of an isocitric acid. It is a conjugate acid of an isocitrate(2-).
SMILES: CN(CC(=O)O)C(=O)N
The molecule is the N-carbamoyl derivative of sarcosine. It derives from a member of N-methylglycines. It is a conjugate acid of a N-carbamoylsarcosinate.
SMILES: C1CC(CCC1CN)C(=O)O
The molecule is a monocarboxylic acid. It has a role as an antifibrinolytic drug and a hematologic agent. It derives from a cyclohexanecarboxylic acid.
SMILES: CC(C)(C=C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)OC)C4=CN(C5=CC=CC=C54)C(C)(C)C=C)OC
The molecule is a member of the class of asterriquinones that is asterriquinone in which the hydrogens of both of the hydroxy groups have replaced by methyl groups.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)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
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA.
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)[C@@H]4CSC(=N4)C5=NC6=C(S5)C=C(C=C6)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-firefly luciferin. It derives from an ent-Photinus luciferin. It is a conjugate acid of a L-firefly luciferyl-CoA(3-).
SMILES: C1=COC(=C1)C(=O)O
The molecule is a furoic acid having the carboxylic acid group located at position 2. It has a role as an inhibitor, a human xenobiotic metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 2-furoate.