jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(5-O-phospho-beta-D-ribofuranosyl)phenol; major species at pH 7.3. It derives from a D-ribofuranose 5-phosphate(2-). It is a conjugate base of a 4-(5-O-phospho-beta-D-ribofuranosyl)phenol.
SMILES: CCCCCCCCCCCC(C)CCCC(C)C
The molecule is a branched alkane consisting of heptadecane bearing two methyl substituents at positions 2 and 6. It has a role as a fungal metabolite.
SMILES: C([C@H](C(=O)O)O)O
The molecule is the D-enantiomer of glyceric acid. It is a conjugate acid of a D-glycerate. It is an enantiomer of a L-glyceric acid.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a 1,2-diacyl-sn-glycerol with myristoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from a palmitoleic acid.
SMILES: C/C(=C(\\CC(=O)O)/C(=O)O)/C(=O)O
The molecule is a tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (Z)-but-2-ene-1,2,3-tricarboxylate.
SMILES: CC(C)C[C@@H](C(=O)NC1=CC2=CC=CC=C2C(=C1)OC)N
The molecule is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 4-methoxy-2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a L-leucine derivative, an aromatic amide, a member of naphthalenes and an aromatic ether.
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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]
The molecule is a member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart. It contains a cyanidin 3-O-rutinoside.
SMILES: C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3N2[C@@H]1CN3)CC4=CC(=O)NC(=O)N4)OS(=O)(=O)O
The molecule is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer). A non-toxic analogue of the cyanotoxins cylindrospermopsin and 7-epi-cylindrospermopsin (the latter two have a hydroxy group attached to the carbon adjacent to the uracil ring), it is produced by several species of freshwater cyanobacteria, such as Cylindrospermopsis raciborskii. It has a role as a protein synthesis inhibitor. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone and a triazaacenaphthylene. It is a tautomer of a deoxycylindrospermopsin zwitterion.
SMILES: CC(C)(C)NC[C@@H](COC1=CC=CC2=C1C[C@H]([C@H](C2)O)O)O
The molecule is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'R)-nadolol.
SMILES: CN(C)N=NC1=C(NC=N1)C(=O)N
The molecule is a monocarboxylic acid amide that is 1H-imidazole-4-carboxamide which is substituted at position 5 by a 3,3-dimethyltriaz-1-en-1-yl group. It is used for the treatment of metastatic malignant melanoma, and in combination with other drugs for the treatment of Hodgkin's disease and soft-tissue sarcoma. It has a role as an antineoplastic agent, an alkylating agent, a prodrug and a carcinogenic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.
SMILES: [Fe+2]
The molecule is a divalent metal cation, an iron cation and a monoatomic dication. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and a cofactor.
SMILES: C(C1=C(N=C(N1)I)I)[C@@H](C(=O)O)N
The molecule is an iodoamino acid that is L-histidine in which the imidazole ring is substituted by iodine at positions 2- and 5(4). It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
SMILES: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O
The molecule is an iridoid monoterpenoid. It has a role as an uncoupling protein inhibitor, a hepatotoxic agent, an apoptosis inhibitor, an antioxidant, an anti-inflammatory agent and a cross-linking reagent.
SMILES: CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)O
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a diol.
SMILES: CC1=CCC(CC1)(C(C)C)O
The molecule is a terpineol that is 1-menthene carrying a hydroxy substituent at position 4. It has a role as a plant metabolite, an antibacterial agent, an antioxidant, an anti-inflammatory agent, an antiparasitic agent, an antineoplastic agent, an apoptosis inducer and a volatile oil component. It is a terpineol and a tertiary alcohol.
SMILES: CC(CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)C(=O)O)C)C(=C)C)C(=O)O
The molecule is a pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum. It has a role as a metabolite. It derives from a betulin.
SMILES: CC(=CCC1=C2C(=CC3=C1O[C@@H](CC3=O)C4=C(C(=CC(=C4O)O)C5=C(C=C(C=C5)O)O)O)C=CC(O2)(C)C)C
The molecule is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 2', 3', and 6', a 2,4-dihyroxyphenyl group at position 5', a prenyl group at position 8 and a gem-dimethylpyran ring fused across positions 6 and 7. It has a role as a metabolite. It is a trihydroxyflavanone, an extended flavonoid, a member of resorcinols and a pyranochromane.
SMILES: COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)O
The molecule is a biflavonoid isolated from the seeds of Garcinia kola that has been shown to exhibit hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a biflavonoid, a ring assembly, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-methoxyflavanones.
SMILES: C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]
The molecule is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine.
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
The molecule is a ketohexose often involved in the commercial production of vitamin C. It has been found to occur naturally in grapes. It has a role as a plant metabolite.
SMILES: [4He]
The molecule is the stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium. It contains an alpha-particle.
SMILES: CCCCCC[C@H](C)C[C@H](C)[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C)C
The molecule is an emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
SMILES: C1=C(NC=N1)CC(C(=O)O)O
The molecule is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has a role as a metabolite, a human metabolite and an Escherichia coli metabolite. It is a 2-hydroxy monocarboxylic acid and a member of imidazoles. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(imidazol-5-yl)lactate.
SMILES: C1=C(OC(=C1)CO)CO
The molecule is a furan carrying two hydroxymethyl substituents at the 2- and 5-positions. It is a member of furans and a diol.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(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 a 3-hydroxy fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetracosanoyl-CoA; the major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxytetracosanoyl-CoA.
SMILES: C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)N
The molecule is a tetrapeptide composed of L-alanine, two L-leucine units, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-serine.
SMILES: C1=CC=NC(=C1)C2=CC=CC=N2
The molecule is a bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. It has a role as a ligand.
SMILES: C1=CC=C2C(=C1)N=CO2
The molecule is a benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of 1,3-benzoxazoles.
SMILES: [C@@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
The molecule is a hexaric acid resulting from formal oxidative ring cleavage of allose. It is a conjugate acid of an allarate(1-).
SMILES: C1C(CNC1C(=O)O)O
The molecule is a monohydroxyproline where the hydroxy group is located at the 4-position. It is found in fibrillar collagen. It has a role as a human metabolite. It is a conjugate acid of a 4-hydroxyprolinate. It is a tautomer of a 4-hydroxyproline zwitterion.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl
The molecule is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of estramustine phosphate. It is a conjugate base of an estramustine phosphate.
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)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)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)O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[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[C@@H]1[C@H]([C@@H]([C@H](O1)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)O)O)O
The molecule is an oligosaccharide that is a branched dodecasaccharide consisting of a block of six arabinofuranose residues linked to a block of six mannopyranose residues as shown in the structure.
SMILES: CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
The molecule is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound.
SMILES: C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.C(=C\\C(=O)O)\\C(=O)O
The molecule is a maleate salt resulting from the reaction of tris and maleic acid in the molar ratio tris:maleic acid = 2:1. It has a role as a buffer. It contains a member of Htris.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-D-glucopyranoside. It is a member of acetamides, an amino disaccharide and a beta-D-glucoside. It derives from a N-acetyl-D-glucosamine.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@H](C(=O)O)O
The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z-octadecenoic acid (oleic acid) with the amino group of (2S)-hydroxyglycine. It derives from an oleic acid. It is a conjugate acid of a N-(9Z-octadecenoyl)-(2S)-hydroxyglycinate.
SMILES: CC1=NC=C(C(=C1[O-])CO)C(=O)O
The molecule is a pyridoxate that is the conjugate base of 5-pyridoxic acid, obtained by deprotonation of the carboxy group. It derives from a nicotinate. It is a conjugate base of a 5-pyridoxic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=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 positions 1 and 2 are specified as (9Z)-octadecenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an oleic acid.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are eicosanoyl and (9Z)-octadecenoyl respectively. It derives from an icosanoic acid and an oleic acid.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate.
SMILES: C[C@H]1[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)NC(=O)C)O)NC(=O)C
The molecule is a UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose as the amino sugar component. It derives from a 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose. It is a conjugate acid of an UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-).
SMILES: C1C=CC(=CN1[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)N
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NADP; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NADP.
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@]11CC[C@@](O1)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a hexacyclic triterpenoid, a tetrasaccharide derivative, a spiroketal, a steroid saponin and a beta-D-glucoside. It derives from a nuatigenin and an avenacoside A.
SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)N)O)N)O)N)O)N)NC(=O)N2
The molecule is a tetrasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a tetrasaccharide derivative.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (4R)-4-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#9 and a (4R)-4-hydroxypentanoic acid.
SMILES: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
The molecule is an organosiloxane that is pentasiloxane in which all the hydrogens have been replaced by methyl groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
SMILES: CC1=CC(=CC2=C1C=CC(=C2C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)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)OP(=O)(O)O)O)O)OC
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It derives from a 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It is a conjugate acid of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-).
SMILES: CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C(CC(C)C)OC(=O)C)OC)C(=O)OC(C2O)C4=C(C(=CC(=C4)C)O)C(=O)C5=C(C=CC(=C5O)CC=C(C)C)O
The molecule is a dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an antimicrobial agent, an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is a polyphenol, an acetate ester, a lactone, an aromatic ether, a member of benzophenones and a dibenzodioxonine.
SMILES: C1=CC(=CC=C1C[C@@H](C=O)[NH3+])O
The molecule is a primary ammonium ion resulting from the protonation of the amino group of L-tyrosinal. It is a conjugate acid of a L-tyrosinal.
SMILES: C1CCN(C1)C(=S)S
The molecule is a member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine. It has a role as an anticonvulsant, a neuroprotective agent, a radical scavenger, an antineoplastic agent and a NF-kappaB inhibitor. It is a member of pyrrolidines and a member of dithiocarbamic acids.
SMILES: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is a mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. It is a mannose phosphate and a beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate. It is a conjugate acid of a beta-D-mannosyl C32-phosphomycoketide(1-).
SMILES: CCCCCCCCCCCCC(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 fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetradecanoyl-CoA; major species at pH 7.3. It derives from a myristoyl-CoA(4-). It is a conjugate base of a 2-hydroxytetradecanoyl-CoA.
SMILES: CC(C)C(CCC(C)CC(=O)O)O
The molecule is a hydroxy fatty acid that consists of caprylic acid bearing two additional methyl substituents at positions 3 and 7 as well as a hydroxy substituent at position 6. It derives from an octanoic acid. It is a conjugate acid of a 6-hydroxy-3,7-dimethyloctanoate.
SMILES: CCCCCC/C=C\\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)O
The molecule is a carboxyalkyl sulfate that is tetracos-17-en-3-ynoic acid substituted by a sulfooxy group at position 2 (the 2R,17Z stereoisomer). It is a conjugate acid of a callysponginol sulfate A(1-).
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NCC3=O)CO)O
The molecule is a coformycin that is dehydrocoformycin with the hydroxy group at position 2 replaced with a hydrogen. It derives from a dehydrocoformycin.
SMILES: COC(=O)C1=CC=CC=C1S(=O)(=O)N
The molecule is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a benzoate ester, a sulfonamide and a methyl ester.
SMILES: COC1=C(C=CC(=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
The molecule is a beta-diketone that is curcumin in which one of the double bonds has been reduced to a single bond. It has a role as a metabolite. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid. It derives from a curcumin.
SMILES: C1=NN(C(=O)C(=C1N)Cl)C(=O)/C(=C/C=C/C(=O)[O-])/[O-]
The molecule is a monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3. It is a conjugate base of a 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one.
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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O
The molecule is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. It derives from an alpha-D-Galp-(1->3)-beta-D-Galp.
SMILES: C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@H](C(=O)[O-])[NH3+])[NH3+]
The molecule is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of nocardicin C; major species at pH 7.3. It is a tautomer of a nocardicin C.
SMILES: CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
The molecule is a retinoid that is all-trans-retinal carrying a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a marine metabolite. It is a retinoid, a secondary allylic alcohol and an enal. It derives from an all-trans-retinal.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=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)O
The molecule is trianion of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid arising from deprotonation of carboxylic acid and phosphate functions. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid.
SMILES: COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O
The molecule is an isoquinoline alkaloid consisting of aa tetrahydroisoquinoline core with 4-hydroxy-3-methoxybenzyl, methoxy and hydroxy substituents at positions 1, 6 and 7 respectively; major species at pH 7.3. It is an isoquinoline alkaloid, an isoquinolinol and a member of isoquinolines. It is a conjugate base of a nororientalinium(1+).
SMILES: C(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)CCO
The molecule is the 20-hydroxy derivative of leukotriene B4. It has a role as a human metabolite and a mouse metabolite. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-leukotriene B4(1-).
SMILES: CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)C=O)O)O
The molecule is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and 2,4-dihydroxybenzaldehyde moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, an aromatic ketone and a dihydroxybenzaldehyde.
SMILES: C1C/C(=C\\C(=O)C(=O)[O-])/[C@@H]2[C@H]([C@@H]1O)O2
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid.