jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(C)CCCC(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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethylheptanoic acid. It is a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2,6-dimethylheptanoyl-CoA(4-).
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O)CO)O)O)NC(=O)C)O)O)O
The molecule is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-N-acetylneuramine, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->3), (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) an alpha-L-fucose residue. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CC(=N)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-iminopropionic acid and a 2-iminiopropionate.
SMILES: C1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C=C3)O)O)[C@H](O1)C4=CC(=C(C=C4)O)O
The molecule is a furofuran that is (+)-sesamin in which both of the methylene acetals groups have been hydrolysed to afford the corresponding bis-catechol. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It has a role as a plant metabolite. It is a catechol, a lignan and a furofuran. It derives from a (+)-sesamin monocatechol and a (+)-sesamin.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O
The molecule is a steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17beta-estradiol 3-glucosiduronic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxoicosa-11-enoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z)-3-oxoicosa-11-enoyl-CoA(4-).
SMILES: COC1=CC=C(C=C1)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)C(=O)O)O)O)O)O)OC(=O)C4=CC=CC=C4)O
The molecule is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranuronosyl-beta-D-glucopyranose attached to a 4-methoxybenzyl and a benzoyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is an O-acyl carbohydrate, a disaccharide derivative, a benzoate ester and a monomethoxybenzene.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C=O)\\C)/C
The molecule is a retinal in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.
SMILES: C[S@@](=O)CC[C@@H](C(=O)O)N
The molecule is the (R)-oxido diastereomer of L-methionine S-oxide. It has a role as an Escherichia coli metabolite. It is an enantiomer of a D-methionine (S)-S-oxide. It is a tautomer of a L-methionine (R)-S-oxide zwitterion.
SMILES: CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC
The molecule is the amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans. It has a role as an antiemetic. It is a tertiary amino compound and a member of benzamides.
SMILES: OP(=O)([O-])[Se-]
The molecule is dianionic form of selenophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a selenophosphoric acid.
SMILES: C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(N(C(C2(F)F)(F)F)C(F)(F)F)(F)F)F)F
The molecule is an organofluorine compound. It has a role as a blood substitute. It derives from a hydride of an isoquinoline.
SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(CC([C@H]2[C@H]5O)[NH+]3[C@@H]1O)C6=CC=CC=C6N4
The molecule is an organic cation obtained by protonation of the tertiary amino group of norajmaline; major structure at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norajmaline.
SMILES: C1=C(C(=O)NC(=O)N1)Br
The molecule is a pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen. It has a role as a mutagen. It is a member of pyrimidines and a nucleobase analogue. It derives from a uracil.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6
The molecule is a ten-membered synthetic oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, glycyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It has a role as a gonadotropin releasing hormone agonist. It is an oligopeptide and a peptide hormone.
SMILES: CCCCCCCCCCCCCCCCCCCCC(=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 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a glycosylgalactose comprising two alpha-D-galactose units joined via a (1->3)-linkage. It has a role as an epitope. It is an alpha-D-galactosyl-(1->3)-D-galactose and a glycosylgalactose.
SMILES: CCCCCCCCCCCCCC[C@H](C(=O)O)O
The molecule is the R-enantiomer of 2-hydroxypalmitic acid. It is a conjugate acid of a (R)-2-hydroxyhexadecanoate. It is an enantiomer of a (S)-2-hydroxyhexadecanoic acid.
SMILES: CC1(C2CC=C(C1C2)C(=O)O)C
The molecule is a monoterpenoid that is 6,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a carboxy group at position 2. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a plant metabolite. It is a monoterpenoid, an alpha,beta-unsaturated monocarboxylic acid and a bridged compound. It derives from an alpha-pinene.
SMILES: C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCC(=O)O
The molecule is an O-acylcarnitine having pimeloyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
SMILES: CCCCCCCCCCCCC[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 acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3. It is a conjugate base of a (S)-3-hydroxypalmitoyl-CoA.
SMILES: CCCCCC/C=C\\CCNS(=O)(=O)[O-]
The molecule is an organic sulfamate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dec-3-en-1-ylsulfamic acid.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N)O
The molecule is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-threonine and a L-serine.
SMILES: CC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O
The molecule is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of a 1-deoxy-D-altro-heptulose 7-phosphate(2-).
SMILES: CC1C2=N[C@@](CC3=N/C(=C(\\C4=N[C@@]([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)(C(=C2CCC(=O)O)C)C
The molecule is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation. It is a conjugate acid of a precorrin-8X(7-).
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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O
The molecule is a glucotriose consisting of three molecules of beta-D-glucopyranose joined in a linear sequence by (1->4) and (1->6) glycosidic linkages.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O
The molecule is a trisaccharide that is D-galactomannose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-mannopyranosyl and beta-D-glucopyranosyl derivatives, respectively.
SMILES: C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N
The molecule is a kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring. It has a role as a protein synthesis inhibitor and an antibacterial agent. It derives from a kanamycin B.
SMILES: C(CO)[NH2+]CCO.[N+](=O)([O-])[O-]
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and diethanolamine. It has a role as a protic solvent. It is an ionic liquid and an organoammonium salt. It contains a nitrate.
SMILES: C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O
The molecule is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols and a disaccharide derivative. It derives from a hydrangenol.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O
The molecule is a disaccharide consisting of beta-D-glucuronic acid linked (1->3) to a beta-D-galactose residue. It has a role as an epitope. It is a member of glucuronic acids and a glycosylgalactose.
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@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)[O-]
The molecule is a tricarboxylic acid trianion that is the conjugate base of glycyrrhizinic acid. It is a conjugate base of a glycyrrhizinic acid.
SMILES: C1=CC=C2C(=C1)[C@H]([C@@H](C3=CC=CC=C3N2C(=O)N)O)O
The molecule is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide substituted by hydroxy groups at positions 10 and 11. It is a metabolite of the drug carbamazepine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of ureas, a diol and a dibenzoazepine.
SMILES: C(COP(=O)(O)OC[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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)N)O)CO)O)O)O)CO)O)O)O)O)O)N
The molecule is an amino tetrasaccharide consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannopyranosyl residue, two alpha-D-mannopyranosyl residues, and a 2-amino-alpha-D-glucose residue linked together in sequence by (1->2), (1->6) and (1->4) glycosidic bonds. It is an oligosaccharide phosphate and an amino tetrasaccharide.
SMILES: C[NH2+][C@@H](CCSC)C(=O)[O-]
The molecule is zwitterionic form of N-methyl-L-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-methionine.
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[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)O)O)NC(=O)C)CO)O)O)O
The molecule is an amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactopyranosyl residue which is itself linked at position 4 to a beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl group. It is a galactosamine oligosaccharide and an amino tetrasaccharide.
SMILES: CN(C=O)C1=C(N=C(NC1=O)N)N
The molecule is a pyrimidine derivative having amino substituents in the 2- and 6-positions, a hydroxy substituent at the 4-position and an N-methylformamido group at the 5-position. It is an aminopyrimidine, a formamidopyrimidine and a hydroxypyrimidine.
SMILES: C1CC(=O)N[C@H]1C(=O)O
The molecule is the D-enantiomer of 5-oxoproline. It has a role as a metabolite. It is a D-proline derivative and a 5-oxoproline. It is a conjugate acid of a 5-oxo-D-prolinate. It is an enantiomer of a 5-oxo-L-proline.
SMILES: C[C@H](C(=O)[O-])O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetylmuramic acid; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramic acid.
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C)CO
The molecule is an oxysterol that is cholesterol which is substituted by an oxo group at position 3 and hydroxy groups at positions 7alpha and 26. It has R-configuration at position 25. It has a role as a human metabolite. It is a 26-hydroxy steroid, a 3-oxo steroid, a 7alpha-hydroxy steroid and a cholestanoid.
SMILES: CC(C)CCCC(C)COS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion that is the conjugate base of 2,6-dimethylheptyl hydrogen sulfate. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a 2,6-dimethylheptyl hydrogen sulfate.
SMILES: CCCCCCCCCCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of myristic acid with the hydroxy group of ethanol.
SMILES: COC1=CC(=CC(=C1OC)OC)CCN
The molecule is a phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. It has a role as a hallucinogen. It is a phenethylamine alkaloid, a member of methoxybenzenes and a primary amino compound.
SMILES: C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
The molecule is a benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It has a role as a plant metabolite, an antioxidant, a serotonergic antagonist, an apoptosis inducer, an EC 2.7.11.13 (protein kinase C) inhibitor and an antineoplastic agent. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol.
SMILES: C1=CC(=CC=C1C(CN)O)O
The molecule is a member of the class of phenylethanolamines that is phenol which is substituted at the para- position by a 2-amino-1-hydroxyethyl group. A biogenic phenylethanolamine which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates. It has a role as a neurotransmitter. It is a member of phenylethanolamines and a member of tyramines. It is a conjugate base of an octopaminium.
SMILES: C=CCC1=CC=C(C=C1)O
The molecule is a phenylpropanoid that is phenol substituted by a prop-2-enyl group at position 4. It is a phenylpropanoid and a member of phenols.
SMILES: CC(C)C[C@H](C(=O)[O-])O
The molecule is the anion of (R)-2-hydroxy-4-methylpentanoic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a 2-hydroxy-4-methylvalerate. It derives from a valerate. It is a conjugate base of a (R)-2-hydroxy-4-methylpentanoic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C(/C=C\\CCCC(=O)[O-])O
The molecule is a HETE anion that is the conjugate base of 7-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 7-HETE.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N)[OH+]
The molecule is a tyrosinyl radical cation. It derives from a L-tyrosine. It is a conjugate acid of a L-tyrosinyl radical. It is an enantiomer of a D-tyrosinyl radical cation.
SMILES: C1=CC\\2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O/C2=C\\C4=CC(=C(C=C4)O)O
The molecule is an isobenzofuranone that is thunberginol F attached to a beta-D-glucopyranosyl group at position 4 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of catechols, a monosaccharide derivative, a gamma-lactone and an isobenzofuranone. It derives from a thunberginol F.
SMILES: C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O
The molecule is d-glycero-alpha-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It is a conjugate acid of a D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-).
SMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)CC(C(=C)C)O)O)C
The molecule is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 6 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 8. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has a role as a metabolite and an anti-estrogen. It is a hydroxyisoflavone and a secondary alcohol.
SMILES: CCCCCCCCCCCCC(/C=C/[C@H]([C@H](CO)N)O)O
The molecule is a sphingoid that is sphingosine with an additional hydroxy group at position 6 It has a role as a metabolite. It is a sphingoid, an amino alcohol and a triol. It derives from a sphingosine.
SMILES: C(C(C(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]
The molecule is a tricarboxylic acid trianion that is the conjugate base of oxalosuccinic acid. It has a role as a fundamental metabolite. It is a conjugate base of an oxalosuccinic acid.
SMILES: C1CC(NC1)C(=O)O
The molecule is an alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. It has a role as a human metabolite and a Daphnia magna metabolite. It is an alpha-amino acid and a member of pyrrolidines. It is a conjugate base of a prolinium. It is a conjugate acid of a prolinate.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O
The molecule is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linolenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linolenoyl-sn-glycero-3-phosphate.
SMILES: C1C[C@H]([C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)O)N)O2)O
The molecule is an L-alanine derivative in which one of the methyl hydrogens of L-alanine is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group. It has a role as a bacterial metabolite. It is a L-alanine derivative, an epoxide, a non-proteinogenic L-alpha-amino acid, an oxabicycloalkane and a secondary alcohol. It is a tautomer of a L-dihydroanticapsin zwitterion.
SMILES: C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CC[C@@H]5C(C)(C)O)C)O)C)C)(C)C
The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 15 and 22 (the 15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
The molecule is a tetracyclic triterpenoid that is dammarenediol-II where the hydrogen of the hydroxy group at position 20 is replaced by a beta-D-glucoside. It is a beta-D-glucoside, a 3beta-hydroxy steroid, a tetracyclic triterpenoid, a monosaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a dammarenediol-II. It derives from a hydride of a dammarane.
SMILES: CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a phosphatidylcholine 40:7 in which the acyl groups at C-1 and C-2 are (11Z)-octadecenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
SMILES: C1=CC(=CC=C1CC2(C(=NC[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC2=O)[NH3+])O
The molecule is an organic cation obtained by protonation of the 5-amino group of 5-amino-5-(4-hydroxybenzyl)-6-((2,3,4,5-tetrahydroxypentyl)amino)dihydropyrimidine-2,4-dione. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil.
SMILES: [129Xe]
The molecule is the stable isotope of xenon with relative atomic mass 128.904780, 26.4 atom percent natural abundance and nuclear spin 1/2. It is a xenon(0) and a xenon atom.
SMILES: COC(=O)CCCCCCCC1CCC2C(C1)C3C2C4C3CC4
The molecule is methyl ester of 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate, an octanoic acid, which is terminally substituted by [3]-ladderane, a structure consisting out of three fused butane rings and one fused hexane ring. Ladderane fatty acid methyl esters are core lipids of anammox bacteria. It is a ladderane and a fatty acid methyl ester. It derives from a methyl octanoate.
SMILES: CCCCCCCCCCCCCCCCCCC(C(=O)O)O
The molecule is a long-chain fatty acid that is arachidic (icosanoic) acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 2-hydroxyarachidate.
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)O)[NH3+]
The molecule is an organic cation obtained by protonation of the primary amino groups of kanamycin D. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a kanamycin D.
SMILES: CCCCCCC(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)O
The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylnonanoyl-CoA; major species at pH 7.3. It derives from a 3-methylnonanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylnonanoyl-CoA.
SMILES: CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl
The molecule is an aminopyrimidine that is pyrimidine-2,4-diamine which is substituted at position 5 by a p-chlorophenyl group and at position 6 by an ethyl group. It is a folic acid antagonist used as an antimalarial or with a sulfonamide to treat toxoplasmosis. It has a role as an antimalarial, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antiprotozoal drug. It is an aminopyrimidine and a member of monochlorobenzenes.
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
The molecule is an arabinoside, a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It has a role as a metabolite. It derives from an isovitexin.