jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, a methoxy group at position 3 and a methyl group at position 6. It has been isolated from Microdiplodia species. It has a role as a metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
SMILES: CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCC(=O)[O-])OO
The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.
SMILES: COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
The molecule is a member of the class of 4'-methoxyisoflavones that is formononetin with a hydroxy group at the 2'position. It has a role as an anti-inflammatory agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a formononetin. It is a conjugate acid of a 2'-hydroxyformononetin(1-).
SMILES: CCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O
The molecule is a galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)O)O)O
The molecule is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. It has a role as an epitope.
SMILES: C/C=C\\C1=CC(=C(C=C1OC)OC)OC
The molecule is a phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has a role as a plant metabolite. It is a phenylpropanoid and a member of methoxybenzenes.
SMILES: C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O
The molecule is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose. It is a conjugate base of an UDP-beta-L-arabinopyranose.
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)COC(=O)C
The molecule is a hydroxycalciol that is calcitriol with an acetoxy group at C-18. It has a role as a metabolite. It is a triol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol.
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O
The molecule is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a secondary alcohol. It derives from a gamma-butyrolactone.
SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as hexadecanedioyl. It is an O-(15-carboxypentadecanoyl)carnitine and an O-acyl-L-carnitine. It is a conjugate acid of an O-hexadecanedioyl-L-carnitine(1-).
SMILES: C(CCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)CCN=[N+]=[N-]
The molecule is an oligosaccharide derivative that consists of the dodecasaccharide alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man linked at the reducing end glycosidically to a 6-azidohexyl group. It is an oligosaccharide derivative, a glycoside and an azide. It contains an alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-yl group.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)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)CO)CO)O)O
The molecule is an amino oligosaccharide that is a branched dodecasaccharide derivative comprising N-acetylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in human thyroglobulin. It is an amino oligosaccharide, a N-glycan derivative and a glucosamine oligosaccharide.
SMILES: CCCCCCCCCCCCCC(=O)[O-]
The molecule is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
The molecule is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-).
SMILES: CC1=CC(=CC(=C1C)C)OC(=O)NC
The molecule is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 3,4,5-trimethylphenol.
SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid, a polyacyl alpha,alpha-trehalose derivative and an octanoate ester. It derives from an alpha,alpha-trehalose.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)CO)O)O
The molecule is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
The molecule is a hexosamine phosphate having the phospho group at the 1-position. It is a conjugate acid of a N-acetyl-D-hexosamine 1-phosphate(2-).
SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. It is a carboxylic ester, an organofluorine compound, a member of pyridines and an aromatic ether. It derives from a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a butan-1-ol.
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a member of phytosterols, an ergostanoid, a 9xi-episterol and a Delta(7)-sterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
SMILES: C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid. It is a conjugate acid of an (E)-3-(indol-3-yl)acrylate(1-).
SMILES: CNCCOP(=O)(O)O
The molecule is the O-phospho derivative of N-methylethanolamine. It derives from a N-methylethanolamine. It is a conjugate acid of a N-methylethanolaminium phosphate(1-).
SMILES: CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O
The molecule is the maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a carbinoxamine.
SMILES: C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](CCC4=C)O)C
The molecule is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 25-O-(beta-D-glucuronate).
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
The molecule is a deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency. It has a role as a human blood serum metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, a tertiary alpha-hydroxy ketone and a deoxycortisol.
SMILES: C[C@H](CCCCCCCCCCC[C@H](CC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is (15R)-15-hydroxypalmitic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (15R)-15-hydroxypalmitic acid.
SMILES: C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)[C@@H](C)O
The molecule is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of 1,3-oxazoles, a member of 1,3-thiazoles and a macrocycle.
SMILES: CC/C=C\\C/C=C\\CCC/C=C/C=C/C=C\\CCCC(=O)[O-]
The molecule is the conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid.
SMILES: CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)OC)O
The molecule is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a carbopolycyclic compound, a member of phenols, an aromatic ether and a member of p-quinones.
SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCO
The molecule is nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a nonaethylene glycol.
SMILES: CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has a role as a xenobiotic.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC)O)NC(=O)CC(C)(C)O
The molecule is an amino monosaccharide consisting of D-glucose having a 3-hydroxy-3-methylbutanamido group at the 4-position, a 2-O-methyl group and lacking the 6-hydroxy group.
SMILES: C1[C@H]([C@@H]([C@H]([C@H]1O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O
The molecule is a prostanoid that is prostaglandin E2-UM in which the oxo group at position 9 has been reduced to the corresponding alcohol (alpha-configuration). It has a role as a metabolite. It is a prostanoid, an oxo dicarboxylic acid, a secondary alcohol and a ketone.
SMILES: CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)N
The molecule is a tetrapeptide composed of L-aspartic acid and three L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid and a L-valine.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC(=O)[C@H]4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
The molecule is a triterpenoid saponin that is (3beta,16alpha)-3,16-dihydroxy-12-oxooleanan-28-al attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin, a cyclic terpene ketone, an aldehyde and a secondary alcohol. It derives from a hydride of an oleanane.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[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)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate base of a CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-).
SMILES: C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N
The molecule is a tripeptide composed of L-aspartic acid, L-glutamine and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-arginine.
SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl
The molecule is a carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively. It is a carbobicyclic compound, a cyclic ketone, an organic sulfide, a sulfone, a member of monochlorobenzenes and an aromatic ketone.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and azelaoyl groups at positions 1 and 2 respectively. It derives from a nonanedioic acid. It is a conjugate acid of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-).
SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3C2=O
The molecule is the simplest member of the class fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has a role as a fungal xenobiotic metabolite.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)[NH3+]
The molecule is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid.
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@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
The molecule is a disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an anti-inflammatory agent, an antioxidant and a metabolite. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a rutinoside. It derives from a (S)-naringenin.
SMILES: CCC/C=C/C(=O)OCC
The molecule is a fatty acid ethyl ester of 2-hexenoic acid. It has a role as a metabolite. It derives from a 2-hexenoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)[O-])O
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (13R)-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an intermediate in 13-series resolvins biosynthesis from DPA (omega-3). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoic acid.
SMILES: CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
The molecule is a wax ester resulting from the formal condensation of the carboxy group of heptadecanoic acid with the hydroxy group of palmityl alcohol. It derives from a heptadecanoic acid and a hexadecan-1-ol.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC
The molecule is a dialkyl ketone that is nonacosane substituted by an oxo group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)O
The molecule is an oligosaccharide sulfate formed by sulfating methyl 6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranoside at O-6 of each glucose residue. It is an oligosaccharide derivative, a glycoside and an oligosaccharide sulfate. It is a conjugate acid of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-).
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)O)O)O)O
The molecule is a linear amino trisaccharide consisting of a sialyl residue linked (2->6) to a galactosyl residue that in turn is linked (1->4) to an O-6-sulfated glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O
The molecule is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-Dgalactosyl residue and an N-acetyl-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2 with undefined anomeric stereochemistry at the reducing-end galactose residue. It has a role as an epitope. It is an amino oligosaccharide and an amino pentasaccharide.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N)O
The molecule is a tripeptide composed of L-lysine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-aspartic acid and a L-tyrosine.
SMILES: C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)O)C)C)/C
The molecule is a chondramide formally obtained from N-[(2S,4E,6R,7R)-7-hydroxy-2,4,6-trimethyloct-4-enoyl]-L-alanyl-Nalpha-methyl-D-tryptophanyl-beta-R-beta-tyrosine by intramolecular condensation of the alcoholic hydroxy group with the carboxy group of the beta-tyrosine residue. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols.
SMILES: C1=CC(=C(C=C1CC(=O)[O-])O)O
The molecule is a dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a phenylacetate. It is a conjugate base of a (3,4-dihydroxyphenyl)acetic acid.
SMILES: COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is isoipecoside in which the acetyl group attaced to the nitrogen is replaced by hydrogen. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines and a methyl ester. It is a conjugate base of a deacetylisoipecoside(1+).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA.
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
The molecule is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-galactoside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-galactoside.
SMILES: C1COCC[NH+]1CCS(=O)(=O)[O-]
The molecule is a Good's buffer substance, pKa = 6.15 at 20 ℃. It is a zwitterion and a MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholino)ethanesulfonic acid.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
The molecule is d-Galactopyranose having alpha-configuration at the anomeric centre. It has a role as a mouse metabolite. It is an enantiomer of an alpha-L-galactose.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N
The molecule is an 8 amino acid oligopeptide fragment of kinetensin lacking the C-terminal L-leucine residue. It has a role as a histamine releasing agent and a human metabolite. It is a conjugate base of a kinetensin (1-8)(2+).
SMILES: C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O
The molecule is the 3-hydroxy derivative of N(6),N(6),N(6)-trimethyl-L-lysine It has a role as a human metabolite and a mouse metabolite. It is a quaternary ammonium ion and a N(6),N(6),N(6)-trimethyl-L-lysine. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O
The molecule is a glycosylglucose that is alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and an alpha-D-glucose.