jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)NC(=O)NC2=O
The molecule is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It is a xanthosine 5'-phosphate and a ribonucleoside triphosphate oxoanion. It is a conjugate base of a XTP. It is a conjugate acid of a XTP(4-).
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA.
SMILES: C(=C\\C=O)\\C=C(/C(=O)O)\\N
The molecule is a muconic semialdehyde having a 2-amino substituent. It has a role as a mouse metabolite. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-aminomuconate 6-semialdehyde(1-). It is a tautomer of a 2-aminomuconic 6-semialdehyde zwitterion.
SMILES: CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45
The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogamine. It is the major microspecies at pH 7.3. It is a conjugate acid of an ibogamine.
SMILES: CC(C)C[C@@H](C(=O)OC)N
The molecule is the methyl ester of L-leucine. It is an alpha-amino acid ester, a methyl ester and a L-leucine derivative.
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C
The molecule is a penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a dichlorobenzene.
SMILES: C1=CC(=CC=C1CCN)O
The molecule is a primary amino compound obtained by formal decarboxylation of the amino acid tyrosine. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound and a member of tyramines. It is a conjugate base of a tyraminium.
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O
The molecule is a nicotinic acid dinucleotide. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a deamido-NAD zwitterion.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C
The molecule is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 1beta, 3alpha, and 12alpha. It has a role as a human urinary metabolite and a bile acid metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid and a 1-hydroxy steroid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA.
SMILES: C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O
The molecule is a member of the class of pyridone that is a dimeric blue pigment biosynthesised from L-glutamine. It has a role as a bacterial metabolite and a biological pigment. It is a pyridone, a ring assembly, a dicarboximide and an enamine. It derives from a L-glutamine.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
The molecule is a tripeptide composed of L-leucine, L-valine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-aspartic acid.
SMILES: CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC
The molecule is the 16-methoxy derivative of tabersonine. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary amino compound. It derives from a tabersonine. It is a conjugate base of a 16-methoxytabersoninium(1+).
SMILES: CCCCCCCCCC=C
The molecule is an alkene that is undecane containing one double bond located at position 1. It has a role as a plant metabolite.
SMILES: C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)O)C
The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholoyl-CoA.
SMILES: C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion that is the conjugate base of Renilla luciferyl sulfate; major species at pH 7.3. It is a conjugate base of a Renilla luciferyl sulfate.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic 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 an 8-hydroxyoctanoic acid. It is a conjugate acid of an oscr#14(1-).
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-]
The molecule is a 3,3'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis-(3-oleoylglycero)-1-phosphate.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is a conjugate base of an oscr#17-CoA.
SMILES: CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
The molecule is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as caproyl (hexanoyl). It is a 2,3-diacyl-sn-glycerol and a hexanoate ester.
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 triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and a plant metabolite. It is a glucosiduronic acid, a tricarboxylic acid, a pentacyclic triterpenoid, an enone and a triterpenoid saponin. It is a conjugate acid of a glycyrrhizinate(3-).
SMILES: COC1=C(C=C2C(=C1)NC3=C(C[C@]45CCO[C@H]4CCN6[C@@H]5[C@@]23CC6)C(=O)OC)O
The molecule is an indole alkaloid isolated from Tabernaemontana corymbosa, and has been shown to exhibit cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a member of phenols, a methyl ester and an organic heterohexacyclic compound.
SMILES: CCC(C)C(CC)C(=O)NC(=O)N
The molecule is an N-acylurea in which the acyl substituent is 2-ethyl-3-methylpentanoyl. A monoureide sedative, it has a duration of hypnotic effect similar to that of the short-acting barbiturates. It has a role as a sedative.
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)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and a beta-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
SMILES: CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
The molecule is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It is an active metabolite of amitriptyline. It has a role as a drug metabolite, an antidepressant, an adrenergic uptake inhibitor, an analgesic, an antineoplastic agent and an apoptosis inducer. It is an organic tricyclic compound and a secondary amine. It derives from an amitriptyline. It derives from a hydride of a dibenzo[a,d][7]annulene.
SMILES: C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)C3=CC4=CC=CC=C4N3
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is an indolecarboxamide, a member of pyrrolidin-2-ones, an aldehyde, a secondary carboxamide and an oligopeptide.
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
The molecule is a 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a 17beta-hydroxyandrostan-3-one and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-androstane.
SMILES: CCCCCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
SMILES: C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N
The molecule is a catecholamine in which the 2-aminoethyl group is substituted with a hydroxy group at C-1 and a methyl group at C-2, with configurations 1R,2S. A metabolite of alpha-methyl-L-dopa, it is an alpha2-adrenergic agonist and acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry. It has a role as an alpha-adrenergic agonist, a vasoconstrictor agent and a nasal decongestant.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CC(=O)N)N)O)N
The molecule is an L-asparaginyl derivative that is the ester obtained by formal condensation of the carboxy group of L-asparagine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-asparagine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
SMILES: CC(=O)OP(=O)([O-])[O-]
The molecule is an acyl monophosphate(2-). It has a role as a bacterial metabolite. It is a conjugate base of an acetyl phosphate(1-).
SMILES: CC1=CC2=C(C(=C3CCN(CC3)C(=O)CC4=CC=NC=C4)C5=C(CC2)C=C(C=C5)Cl)N=C1
The molecule is a benzocycloheptapyridine that consists of 8-chloro-3-methyl-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine bearing a 1-(pyridin-4-ylacetyl)piperidin-4-ylidene group at position 11. It is an organochlorine compound, a benzocycloheptapyridine, a N-acylpiperidine and a member of pyridines.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[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)O)O
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-).
SMILES: CC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 19 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and an (omega-1)-hydroxy fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 19-HETrE(1-).
SMILES: C(C(=O)O)NC=O
The molecule is an N-acylglycine resulting from the formal condensation of the amino group of glycine with formic acid. It is a N-formyl amino acid and a N-acylglycine.
SMILES: C(C[NH3+])[C@H](C[C@@H](C(=O)[O-])[NH3+])O
The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4R)-4-hydroxy-L-lysine: major species at pH 7.3. It is an alpha-amino-acid cation and a 4-hydroxy-L-lysine(1+). It is a conjugate acid of a (4R)-4-hydroxy-L-lysine.
SMILES: C(C(=O)O)C(=O)[O-]
The molecule is a dicarboxylic acid monoanion. It is a conjugate base of a malonic acid. It is a conjugate acid of a malonate(2-).
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O
The molecule is a purine 2'-deoxyribonucleoside that is inosine in which the hydroxy group at position 2' is replaced by a hydrogen. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from an inosine.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#23.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O
The molecule is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It is a galactosamine oligosaccharide and an amino trisaccharide.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=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 (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-).
SMILES: C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O
The molecule is a ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 7-phosphate(2-).
SMILES: C/C=C(/C)\\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C
The molecule is a triterpenoid saponin that is 3,15,16,28-tetrahydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucosiduronic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an angelic acid. It derives from a hydride of an oleanane.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OC[C@@H](C(=O)O)N)CO)O)O
The molecule is an N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is a N-acyl-D-glucosamine 1-phosphate, an O-phosphoamino acid and a L-serine derivative. It is a conjugate acid of an O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-).
SMILES: CC/C=C\\C[C@@H](/C=C/C=CC=CC=CC([C@H](CCCCCC(=O)O)O)O)O
The molecule is a docosanoid that is (15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid carrying three hydroxy substituents at positions 7S, 8 and 17S. An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate.
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O
The molecule is a nicotinic acid dinucleotide that is NADP(+) in which the carboxamide group on the pyridine ring is replaced by a carboxy group. It has a role as a calcium channel agonist, a signalling molecule and a metabolite. It derives from a NADP(+). It is a conjugate acid of a nicotinate-adenine dinucleotide phosphate(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@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[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O[C@H]8[C@H]([C@H](O[C@H]([C@@H]8O)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O
The molecule is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. The major species at pH 7.3 It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-). It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.
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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-mannopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
SMILES: CC(=CCC1=C(C(=CC=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)C
The molecule is a trihydroxyflavanone that is (2S)-5,7,2'-trihydroxyflavanone substituted by prenyl groups at positions 8 and 3'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as icosanoyl. It has a role as an animal metabolite. It is a sphingomyelin 38:1 and a sphingomyelin d18:1. It derives from an icosanoic acid.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]([C@H](CO)O)[C@@H](COP(=O)(O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a tetrasaccharide derivative comprising the alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.
SMILES: CC[C@H](C)CC/C=C/C=C(\\C)/[C@H](C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O)O
The molecule is a papulacandin that is papulacandin A in which the 6-O-acylgalactosyl group is replaced by a hydrogen. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a monosaccharide derivative and an organic heterotricyclic compound.
SMILES: C1CC1NC2=NC(=O)NC(=O)N2
The molecule is a dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent. It has a role as a mouse metabolite. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. It derives from an ammelide.
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
The molecule is a member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14beta positions. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a member of cardenolides. It derives from a hydride of a 5beta-cardanolide.
SMILES: C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](CC7=CC(=O)CC[C@]67C)O)O)C
The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA.
SMILES: CCCCCC[C@@H]1[C@H]2[C@H](C(=C)C(=O)O2)C(=O)O1
The molecule is a furofuran that is (3aR,6aR)-hexahydrofuro[3,4-b]furan substituted by an oxo group at positions 2 and 4, methylene group at position 3 and by an hexyl group at position 6. It is a metabolite isolated from several species of fungi. It has a role as an antifungal agent and a fungal metabolite. It is a gamma-lactone and a furofuran.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC
The molecule is a fatty acid methyl ester obtained from the formal condensation of methanol and gamma-linolenic acid. It has a role as a bacterial metabolite, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It derives from a gamma-linolenic acid.