jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])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 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.
SMILES: C/C(=N\\N=C(N)N)/C=N/N=C(N)N.Cl.Cl
The molecule is a hydrochloride obtained by combining mitoguazone with two molar equivalents of hydrochloric acid. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It contains a mitoguazone(2+).
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](O2)[C@@H](CO)O)O)O)O)O
The molecule is a glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 3-position. It has a role as an epitope.
SMILES: OS(=O)S(=O)[O-]
The molecule is a sulfur oxoanion. It is a conjugate base of a dithionous acid. It is a conjugate acid of a dithionite(2-).
SMILES: C[C@H](CCCCCCCCCCCCCCCC/C=C/C(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which a double bond with E configuration has been introduced at the 2-3 position and in which the pro-R hydrogen at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
SMILES: CC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)OC
The molecule is a monomethoxyflavone that is sideroxylin in which the methyl group at position 6 has been replaced by a hydrogen. It has been isolated from Hydrastis canadensis and Dracaena cochinchinensis. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin.
SMILES: C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2[O-])O)O
The molecule is a phenolate anion that is the conjugate base of 2,4,6-trihydroxybenzophenone, obtained by deprotonation of one of the two ortho-hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2,4,6-trihydroxybenzophenone.
SMILES: CCCC1=CC(=O)NC(=S)N1
The molecule is a pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group. It has a role as an antithyroid drug, a carcinogenic agent, an antimetabolite, a hormone antagonist, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an antioxidant and an antidote to paracetamol poisoning. It derives from a uracil.
SMILES: C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
The molecule is a purine ribonucleoside that is 9H-purine attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage. It has a role as a fungal metabolite. It is a purine ribonucleoside and a purines D-ribonucleoside. It derives from a beta-D-ribose.
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)CO)OC)NC(=O)C)CO)O)O
The molecule is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative.
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)N
The molecule is a nicotinamide mononucleotide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a NMN zwitterion.
SMILES: C/C=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-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a but-2-enoyl-CoA and a tiglic acid. It is a conjugate acid of a 2-methylcrotonoyl-CoA(4-).
SMILES: C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(C=O)O
The molecule is conjugate acid of streptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of a streptomycin 6-phosphate.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C[N+](=C4N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)[O-])[O-])O)O)OP(=O)([O-])[O-])O
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of 2'-phospho-cyclic ADP-ribose. It derives from a cyclic ADP-ribose(2-). It is a conjugate base of a 2'-phospho-cyclic ADP-ribose.
SMILES: CN(CC(=O)O)C(=N)N
The molecule is a glycine derivative having methyl and amidino groups attached to the nitrogen. It has a role as a neuroprotective agent, a nutraceutical, a human metabolite and a mouse metabolite. It is a member of guanidines and a glycine derivative. It is a conjugate acid of a creatinate. It is a tautomer of a creatine zwitterion.
SMILES: C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4[C@@H](OC5)OC)C)O)C)(C)C
The molecule is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid and an organic heteropentacyclic compound. It derives from a 12-epi-scalarin.
SMILES: C1C=C[C@H]([C@H]2C1=NC3=CC=CC=C3N2)C(=O)O
The molecule is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at position 1 by a carboxy group (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate.
SMILES: C([C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O
The molecule is the L-stereoisomer of sorbose 1-phosphate. It has a role as an algal metabolite. It derives from a L-sorbose. It is a conjugate acid of a L-sorbose 1-phosphate(2-). It is an enantiomer of a D-sorbose 1-phosphate.
SMILES: CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
The molecule is a member of the class of phytosterols that is coprostanol carrying an additional ethyl substituent at position 24. It has a role as a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a coprostanol.
SMILES: C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
The molecule is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position. It is a plant pigment responsible for the colours of the plants of the genera Viola and Delphinium. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate acid of a delphinidin(1-).
SMILES: CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)[O-]
The molecule is the monocarboxylic acid anion formed by deprotonating cefuzonam at the carboxyl oxygen. It is a conjugate base of a cefuzonam.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#22 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#22.
SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C
The molecule is a compound obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin by the amino group of L-cysteine. It is a thiazolidinedicarboxylic acid and a dicarboxylic acid. It derives from a benzylpenicillin and a L-cysteine.
SMILES: C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)NC(=O)C)NC(=O)C)O
The molecule is a CMP-sugar having pseudaminic acid as the sugar component. It derives from a pseudaminic acid. It is a conjugate acid of a CMP-pseudaminate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
The molecule is a phosphatidylcholine 30:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and dodecananoyl respectively. It derives from an octadecanoic acid and a dodecanoic acid.
SMILES: C[NH+](C)CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
The molecule is an organophosphate oxoanion that is the conjugate base of CDP-N,N-dimethylethanolamine, obtained by deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate base of a CDP-N,N-dimethylethanolamine.
SMILES: C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC
The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. Isolated from Penicillium commune, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of catechols and a member of isochromenes.
SMILES: CCCCC1(C(=C(C2=C(O1)C=C(C=C2)OC(=O)C)C)C3=CC=C(C=C3)OC)CCCC
The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted butyl groups at positions 2 and 2, a methyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.
SMILES: CCCCCC/C=C/C=C\\CCCCCCCC(=O)[O-]
The molecule is an octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group. It is a conjugate base of a 9-cis,11-trans-octadecadienoic acid.
SMILES: C(CCNC(=O)N)C[NH3+]
The molecule is an ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-carbamoylputrescine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCC(=O)O)O
The molecule is a hydroxydocosahexaenoic acid that consists of 5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 4-hydroxy substituent. It has a role as a metabolite.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
The molecule is a steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has a role as a metabolite. It derives from a beta-D-glucuronic acid and a dehydroepiandrosterone.
SMILES: CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC(=C(C=C4)N5CCNCC5)C(F)(F)F)C6=CN=C(C=C6)OC
The molecule is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an imidazoquinoline, a N-arylpiperazine, a member of pyridines, an organofluorine compound and an aromatic ether. It is a conjugate base of a BGT226(1+).
SMILES: CCOC1=CC=CC=C1O
The molecule is an aromatic ether that is catechol in which one of the hydroxy groups has been alkylated to give the corresponding ethyl ether. A low-melting (20-25 ℃), high-boiling (216-217 ℃) smoke flavour compound. It has a role as a flavouring agent. It is an aromatic ether, a volatile organic compound and a member of phenols. It derives from a catechol.
SMILES: CCCCC/C=C/C=C/C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@]3([C@@H]([C@H]2OC(=O)/C=C/C=C/C[C@@H](/C(=C/C=C/CC[C@@H](C)CC)/C)O)O)C4=C(CO3)C=C(C=C4O)O)CO)O)O)O
The molecule is a papulacandin substituted by a (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position and a (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoyl chain at the O-(3) position. 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 disaccharide derivative and an organic heterotricyclic compound. It derives from a (2E,4E)-deca-2,4-dienoic acid and an alpha-lactose.
SMILES: CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=NC=C3)C(=O)NO)C
The molecule is a hydroxamic acid that is (3S)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide in which the hydrogen attached to the thiomorpholine nitrogen has been replaced by a [4-(pyridin-4-yloxy)phenyl]sulfonyl group. It is a selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has a role as an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a member of thiomorpholines, a sulfonamide, an aromatic ether and a member of pyridines. It is a conjugate base of a prinomastat(1+).
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](N)O
The molecule is a tryptamine derivative in which a hydroxy group attached to the same carbon as the primary amino group (the S-enantiomer).
SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C
The molecule is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant. It has a role as an odorant receptor agonist and a fragrance. It is a member of indanes, a methyl ketone and an aromatic ketone.
SMILES: CC(C)C[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N
The molecule is an L-leucine derivative that is the ester obtained by formal condensation of the carboxy group of L-leucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-leucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
SMILES: [CH-]1[CH-][CH-][C-]([CH-]1)CCN2C(=O)C=CC2=O.[CH-]1C=CC=C1.[Fe]
The molecule is a member of pyrroles, a member of ferrocenes and a member of maleimides. It derives from a maleimide. It derives from a hydride of a ferrocene.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O
The molecule is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 7. It has a role as a mammalian metabolite. It is a triol, a 7alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy steroid. It derives from a 5alpha-androstane.
SMILES: CC(=CCC/C(=C/CC1=C2C(=C3C(=C1O)C[C@@H](C(O3)(C)C)O)C(=O)C4=C(O2)C=CC(=C4)O)/C)C
The molecule is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 3, 5 and 10, geminal methyl groups at position 2 and a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 6. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of pyranoxanthones, a member of phenols and a secondary alcohol.
SMILES: CSCCCCCCCC[C@@H](C(=O)O)N
The molecule is an L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a hexahomomethionine. It is a tautomer of a hexahomomethionine zwitterion.
SMILES: CC(=O)OC1=C(C=C(C=C1OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(=O)C)OC)OC
The molecule is a lignin that is the diacetate ester of syringylresinol. It is a lignan, a dimethoxybenzene, an acetate ester and a syringaresinol.
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)NC(=O)C)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)CO)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)CO)O)NC(=O)C)O)O
The molecule is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosiyl residue has been glycosylated at position 4 by a beta-D-galactopyranosyl-(1->3)-2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and an octasaccharide derivative. It derives from a beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp.
SMILES: C1=CC=C(C=C1)C2=C(C(=C3C4=CC=CC5=C4C(=CC=C5)C3=C2C6=CC=C(C=C6)Br)C7=CC=C(C=C7)Br)C8=CC=CC=C8
The molecule is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by phenyl groups. It derives from a hydride of a fluoranthene.
SMILES: CC1=C(C2=CC=CC=C2N1)CC[NH2+]CC3=CC=C(C=C3)/C=C/C(=O)NO
The molecule is an organic cation obtained by protonation of the secondary amino function of panobinostat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a panobinostat.
SMILES: C1=CC=C(C=C1)N=NC2=CC=CC=C2
The molecule is a molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds.
SMILES: CCCCCCCC/C=C\\CCCCCC(=O)O
The molecule is a C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities. It is a conjugate acid of a (7Z)-hexadecenoate.
SMILES: C([C@@H]([C@@H](CO)O)O)C(=O)[O-]
The molecule is a member of the class of ribonates that is the conjugate base of 2-deoxy-D-ribonic acid. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribonic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It is a 1,2-diacyl-sn-glycerol and a 1-oleoyl-2-palmitoylglycerol.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCN)CO)O
The molecule is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 has been replaced by a 2-aminoethyl group. It is a thymidine hypermodification replacing 30% of thymidine in the DNA of the Pseudomonas phage M6. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 2'-deoxyuridine.
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C
The molecule is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding beta-D-xylopyranosyl-beta-D-glucopyranoside. It has a role as an antineoplastic agent and a plant metabolite. It is a ginsenoside, a tetracyclic triterpenoid, a beta-D-glucoside, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
The molecule is a pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidine 2',3'-dideoxyribonucleoside and an azide.
SMILES: C1=CC=C(C(=C1)C(=O)C2=NC=CS2)NC=O
The molecule is an aromatic ketone in which the two substituents attached to the carbonyl group are 2-formamidophenyl and thiazol-2-yl. It has a role as a metabolite. It is a member of 1,3-thiazoles and an aromatic ketone. It derives from a 2-formylphenylformamide.
SMILES: CC(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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyloctanoic acid. It derives from a 7-methyloctanoic acid. It is a conjugate acid of a 7-methyloctanoyl-CoA(4-).
SMILES: CCC(/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO)O
The molecule is an icosanoid that is (6E,8Z,11Z,14Z,16E)-icosa-6,8,11,14,16-pentaenoic acid substituted at positions 5S and 18 by hydroperoxy and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is a lipid hydroperoxide and a hydroperoxy(hydroxy)icosapentaenoic acid. It is a conjugate acid of a (5S)-hydroperoxy-18-hydroxy-EPE(1-).
SMILES: C1=C(NC=N1)C[C@@H](C(=O)[O-])N
The molecule is the L-enantiomer of histidinate(1-), It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-histidine. It is a conjugate acid of a L-histidinate(2-). It is an enantiomer of a D-histidinate(1-).
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a 2,3-diacyl-alpha-D-glucosaminyl 1-phosphate. It is a conjugate base of a lipid X.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O)O
The molecule is an N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component. It is a N(4)-glycosyl-L-asparagine and a glucosaminylamine. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion.
SMILES: COC=O
The molecule is a formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 ℃) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. It has a role as a polar aprotic solvent, a fumigant, an insecticide and a refrigerant. It is a formate ester, a methyl ester and a volatile organic compound. It derives from a methanol.
SMILES: C([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O
The molecule is an L-idofuranose that has alpha configuration at the carbon bearing the anomeric hydroxy group. It is an enantiomer of an alpha-D-idofuranose.
SMILES: CSC(CC(C(=O)O)N)C(=O)O
The molecule is a glutamic acid derivative with a methylsulfanyl group at position 4. It has a role as a metabolite. It is a glutamic acid derivative, a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide.