jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=CCC/C(=C/CC/C(=C/C=C)/C)/C)C
The molecule is a sesquiterpene that is trideca 1,3,7,11-tetraene bearing three methyl substituents at poitions 4, 8 and 12 (the 3E,7E-geoisomer). It has a role as a metabolite.
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC(=O)[C@H](CCO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC(=O)[C@H](CCO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)NC(=O)[C@H](CCO)O)O)O)O)NC(=O)[C@H](CCO)O
The molecule is an amino tetrasaccharide that consists of 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man residue at the non-reducing end coupled to three 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man in a linear sequence, connected by (11->2)-linkages. It derives from an alpha-D-mannose.
SMILES: C1[C@@H](NC(=[NH+][C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCC[NH3+])[NH3+]
The molecule is viomycin protonated to pH 7.3 It has a role as an antitubercular agent. It is a conjugate acid of a viomycin.
SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]
The molecule is a C-nitro compound that is 4-nitrophenol substituted by a (dimethoxyphosphorothioyl)oxy group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, a genotoxin, an environmental contaminant and an antifungal agent. It is an organic thiophosphate, an organothiophosphate insecticide and a C-nitro compound. It derives from a 4-nitrophenol.
SMILES: C([C@@H]1[C@H]([C@H](C(O1)O)OP(=O)(O)O)O)OP(=O)(O)O
The molecule is a ribose bisphosphate that consists of D-ribose having two monophosphate groups at the 2- and 5-positions. It derives from a D-ribose. It is a conjugate acid of a D-ribofuranose-2,5-bisphosphate(4-).
SMILES: C[C@H]1[C@H](O1)P(=O)(O)[O-]
The molecule is an organophosphonate oxoanion obtained by deprotonation of one of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid; major species at pH 7.3. It has a role as an antimicrobial agent. It is a conjugate base of a fosfomycin. It is a conjugate acid of a (1R,2S)-epoxypropylphosphonate(2-).
SMILES: C1=NNC2=C1C(=O)NC=N2
The molecule is a bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring. It has a role as a radical scavenger, a gout suppressant, an antimetabolite and an EC 1.17.3.2 (xanthine oxidase) inhibitor. It is an organic heterobicyclic compound and a nucleobase analogue. It derives from a hydride of a 1H-pyrazolo[4,3-d]pyrimidine.
SMILES: C(CS(=O)(=O)O)S
The molecule is an organosulfonic acid consisting of sulfonic acid having a 2-mercaptoethyl group attached to sulfur. It has a role as a coenzyme. It is an organosulfonic acid and a thiol. It is a conjugate acid of a coenzyme M(1-).
SMILES: COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)O
The molecule is a monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position. The active metabolite of the prodrug nabumetone. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a drug metabolite and a xenobiotic metabolite. It is a monocarboxylic acid and a methoxynaphthalene. It derives from a 2-naphthylacetic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
The molecule is d-Glucopyranose with beta configuration at the anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of a beta-L-glucose.
SMILES: CC(C1=CC(=C(C=C1)OC)OC)O
The molecule is a member of the class of benzyl alcohols that is 1-phenylethan-1-ol substituted by methoxy groups at positions 3 and 4 respectively. It is a dimethoxybenzene and a member of benzyl alcohols.
SMILES: C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)OP(=O)(O)O
The molecule is an aldonic acid phosphate that is D-xylonic acid carrying a single phosphate group at the 5-position. It is a xylonic acid derivative and an aldonic acid phosphate. It derives from a D-xylonic acid. It is a conjugate acid of a 5-phospho-D-xylonate (3-).
SMILES: C1=C(C=C(C(=C1O)O)O)/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of bracteatin via a glycosidic linkage. It derives from a bracteatin.
SMILES: C1=CC=C2C(=C1)C3=C4C(=CC=C(C4=NN3)S(=O)(=O)O)C2=O
The molecule is an arenesulfonic acid that is 1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid substituted by an oxo group at position 6. It has a role as a metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, an arenesulfonic acid and a cyclic ketone.
SMILES: C([C@H]([C@H](COP(=O)([O-])[O-])O)O)O
The molecule is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of D-erythritol 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-erythritol 1-phosphate.
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/21:0). It has a role as a mouse metabolite. It derives from a henicosanoic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[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)O)O)O)O)O)O)O)CO)O)O
The molecule is an amino trisaccharide consisting of a 2-acetamido-2-deoxy-beta-D-glucopyranose residue and two alpha-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-D-Manp-(1->6)-alpha-D-Manp.
SMILES: C([C@@H](C(=O)N[C@@H](CS)C(=O)O)N)S
The molecule is a dipeptide formed from two L-cysteine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-cysteine.
SMILES: CC/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1[C@](O1)(C)CC
The molecule is a member of the juvenile hormone family of compounds that is the methyl ester of methyl (2E,6E,10R,11S)-10,11-epoxy-7-ethyl-3,11-dimethyl-2,6-tridecanoic acid. It is an enoate ester, an epoxide, a fatty acid methyl ester and a juvenile hormone.
SMILES: CCCCCCCCCCCCCCCC=C
The molecule is an unbranched seventeen-carbon alkene with one double bond between C-1 and C-2. It is produced by the Carrion beetles. It has a role as an animal metabolite and a pheromone.
SMILES: CCCCCCCCCCCCCCCCCCCCO
The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 20 carbon atoms. It is a long-chain primary fatty alcohol and a fatty alcohol 20:0.
SMILES: CC(CCO)(CC(=O)O)O
The molecule is a dihydroxy monocarboxylic acid comprising valeric acid having two hydroxy groups at the 3- and 5-positions together with a methyl group at the 3-position. It has a role as a metabolite. It derives from a valeric acid. It is a conjugate acid of a mevalonate.
SMILES: CC(C)[C@@]12CC[C@]3([C@@]1(O2)CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C)C
The molecule is a hopanoid that is hopan-3-one substituted by an epoxy group across positions 17 and 21. It has been isolated from the bark of Cupania cinerea. It has a role as a plant metabolite. It is a hopanoid, a cyclic terpene ketone and an epoxide.
SMILES: CCCCC/C=C/C=C/C=C/C(=C/1\\C(=O)C(NC1=O)CO)/O
The molecule is a member of the class of pyrrolidin-2-ones with formula C17H23NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a member of pyrrolidin-2-ones, an enol and a primary alcohol.
SMILES: CC(=C)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid. It derives from an acrylate. It is a conjugate base of a methacrylic acid.
SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC
The molecule is an aromatic ketone that is metrafenone in which the 3-bromo-6-methoxy-2-methylphenyl group is replaced by a 5-chloro-2-methoxy-4-methylpyridin-3-yl group. It is a fungicide developed for the control of powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is an aromatic ketone, an aromatic ether, a chloropyridine and an aryl phenyl ketone fungicide.
SMILES: CCCCC[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)O)O
The molecule is ab 8,15-DiHETE that is derived from (5Z,9E,11Z,13E)-icosatetraenoic acid and has (8S,15S)-stereochemistry. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHETE(1-).
SMILES: C([C@@H]([C@@H](CO)O)O)C(=N)C(=O)O
The molecule is a hexonic acid derivative that is (4S,5R)-4,5,6-trihydroxyhexanoic acid substituted at position 2 by an imino group. It is a dehydroamino acid, a ketimine and a hexonic acid derivative. It is a tautomer of a (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid zwitterion and a (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid.
SMILES: COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O
The molecule is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 7 and a methoxy group at position 4'. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a (2S)-flavan.
SMILES: CCC(=O)N(C1CCN(CC1)CCC2=CC=CS2)C3=CC=CC=C3
The molecule is an anilide resulting from the formal condensation of the aryl amino group of N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes and an anilide.
SMILES: CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O
The molecule is a phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent. It is a member of phenols, a member of formamides, a secondary amino compound, a secondary alcohol and a member of phenylethanolamines.
SMILES: CCCCC/C=C/C=C\\1/C=C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O
The molecule is a prostaglandin D derivative that is prostaglandin D2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). It derives from a prostaglandin D2.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O
The molecule is a flavanone glycoside that is hesperidin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a monohydroxyflavanone, a dimethoxyflavanone, a disaccharide derivative, a flavanone glycoside, a rutinoside, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones. It derives from a hesperidin.
SMILES: C1=CC(=O)NC=C1C(=O)CCC(=O)[O-]
The molecule is a 4-oxo monocarboxylic acid anion that is the conjugate base of 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid.
SMILES: CCCCCCCCCCCCCC(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 the 2-hydroxy-3-methylhexadecanoyl derivative of coenzyme A. It derives from a 2-hydroxy-3-methylhexadecanoic acid. It is a conjugate acid of a 2-hydroxy-3-methylhexadecanoyl-CoA(4-).
SMILES: C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)[O-])C
The molecule is a steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of glycochenodeoxycholic acid 7-sulfate. It is a steroid sulfate oxoanion and a glycochenodeoxycholic acid sulfate anion. It is a conjugate base of a glycochenodeoxycholic acid 7-sulfate.
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a beta-D-glucoside having a 4-methylumbelliferyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a member of coumarins, a monosaccharide derivative and a beta-D-glucoside. It derives from a 4-methylumbelliferone.
SMILES: C(/C(=C/[P+](=O)O)/C(=O)O)C(=O)O
The molecule is a dicarboxylic acid that is succinic acid substituted at position 2 by a phosphinomethylidene group. It is a member of phosphinic acids and a dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 2-(phosphinatomethylidene)succinate(3-).
SMILES: C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
The molecule is a microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a xenobiotic, an environmental contaminant and a bacterial metabolite. It is an organic molecular entity and a microcystin.
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)OS(=O)(=O)O
The molecule is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is an androstane sulfate, a 17beta-hydroxy steroid and a 5alpha-androstane-3beta,17beta-diol monosulfate(1-). It is a conjugate acid of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-).
SMILES: C1=CC(=CC=C1[N+]#N)S(=O)(=O)[O-]
The molecule is the aromatic diazonium ion that is diazotised 4-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
SMILES: CCC1CC1CC2CC2C[C@H]([C@@H](CC)C(=O)O)O
The molecule is a class of mycolic acids characterized by the presence of two cis cyclopropyl groups in the meromycolic chain. It is an organic molecular entity and a mycolic acid. It is a conjugate acid of an an alpha-mycolate.
SMILES: CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O
The molecule is a member of the class of hydroxycoumarins that is coumarin which is substituted by methoxy, methyl, and hydroxy groups at positions 4, 5 and 7, respectively. It has a role as a fungal metabolite. It is an aromatic ether and a hydroxycoumarin. It derives from a 4,7-dihydroxy-5-methylcoumarin.
SMILES: 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)/CCO
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of anhydromevalonic acid. It has a role as a coenzyme and an Aspergillus metabolite. It is a homoallylic alcohol and a hydroxyacyl-CoA.
SMILES: CCCCC(C)(C/C=C/C1C(CC(=O)C1CCCCCCC(=O)OC)O)O
The molecule is a beta-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group. It is a tertiary alcohol, a secondary alcohol, a beta-hydroxy ketone, a cyclic ketone and a methyl ester.
SMILES: CCCCCCCCC(CCCCCCCCC(=O)O)O
The molecule is a hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 10-hydroxyoctadecanoate.
SMILES: C/C(=C/C=C(\\C(=O)O)/O)/C(=O)O
The molecule is a dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at positions 2 and 5 are substituted by hydroxy and methyl groups, respectively. It is an enol and a polyunsaturated dicarboxylic acid. It derives from a cis,cis-muconic acid.
SMILES: CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)[N+](=C1)C
The molecule is a cationic ergot alkaloid that is the 6,8-dimethyl-6,7,8,9-tetradehydro derivative of ergoline. It is an ergot alkaloid and an organic cation. It derives from a hydride of an ergoline.
SMILES: CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCCCO
The molecule is a nucleobase analogue that is uracil substituted with a (5-hydroxypentyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
SMILES: C(=O)(N)NO
The molecule is a member of the class of ureas that is urea in which one of the hydrogens is replaced by a hydroxy group. An antineoplastic used in the treatment of chronic myeloid leukaemia as well as for sickle-cell disease. It has a role as a DNA synthesis inhibitor, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, an antineoplastic agent, a genotoxin, an antimetabolite, a teratogenic agent, a radical scavenger, an immunomodulator and an antimitotic. It is a member of ureas and a one-carbon compound.
SMILES: COC(=O)C1=C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O
The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by hydroxy groups at positions 4 and 6, a 3,4-dihydroxyphenyl group at position 2 and a methoxy carbonyl at position 3. Isolated from black colored rice bran of Oryza sativa, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of 1-benzofurans, a polyphenol and a carboxylic ester.
SMILES: CCCCC(=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 short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentanoic acid. It derives from a coenzyme A and a valeric acid. It is a conjugate acid of a pentanoyl-CoA(4-).
SMILES: CCC(=O)[O-].CC[NH3+]
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of propanoic acid and ethylamine. It contains an ethylaminium and a propionate.
SMILES: CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
The molecule is a phosphatidylcholine 12:0 in which both acyl groups are specified as hexanoyl. It has a role as a surfactant. It derives from a hexanoic acid.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)O
The molecule is an amino disaccharide consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage. It has a role as an epitope.
SMILES: C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
The molecule is a glycerophosphoserine that is L-serine in which the side-chain is substituted by an archaetidyl group. It is an ether lipid and a L-serine derivative. It is a conjugate acid of a 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine(1-).
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)NC(=O)[C@H](CCN)O)N)N
The molecule is a kanamycin that is kanamycin B bearing an N-(2S)-4-amino-2-hydroxybutyryl group on the aminocyclitol ring. It has a role as an antimicrobial agent, a protein synthesis inhibitor, an antibacterial agent and an antibacterial drug. It is a member of kanamycins and an aminoglycoside. It derives from a kanamycin B.
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O
The molecule is a branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions. It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of a pristanate.
SMILES: C[C@@H](C1=CN=C(C=C1)C(F)(F)F)[S@](=NC#N)(=O)C
The molecule is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at the sulfur atom and S configuration at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (RC,SS)-sulfoxaflor.
SMILES: CCCCCCCCCCCCCC(=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-myristoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate.
SMILES: CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)N
The molecule is a member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and a beta-adrenergic antagonist. It is a pyrazolopyrimidine, an aromatic amine and a member of monochlorobenzenes.
SMILES: C([C@@H](C(=O)O)NC(=O)[C@H](CS)N)O
The molecule is a dipeptide composed of L-cysteine and L-serine joined by a peptide linkage. It has a role as a metabolite. It is a dipeptide, a secondary carboxamide, a primary alcohol, a primary amino compound, a thiol and a carboxylic acid. It derives from a L-cysteine and a L-serine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC=C
The molecule is an alkene that is nonacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It derives from a hydride of a nonacosane.
SMILES: CCCNC(=O)C1=CC=CC=C1
The molecule is a member of the class the class of benzamides that is benzamide substituted by a propyl group at the N atom. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a benzamide.
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OC)/C3=CSC(=N3)N)SC1)C(=O)O
The molecule is a cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups. It has a role as a drug allergen and an antibacterial drug. It is a member of 1,3-thiazoles, an oxime O-ether and a cephalosporin. It is a conjugate acid of a cefotaxime(1-).
SMILES: CC(C)[C@@H](C(=O)NCC(=O)NC1=CC2=CC=CC=C2C(=C1)OC)NC(=O)C3=CC=CC=C3
The molecule is a dipeptide amide obtained by formal condensation of the carboxy group of N-benzoyl-L-valylglycine with the amino group of 4-methoxy-2-naphthylamine. It has a role as a chromogenic compound. It is a member of naphthalenes, a dipeptide, an aromatic ether and a member of benzamides.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C
The molecule is a 3beta-sterol and a steroid aldehyde. It derives from a 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholest-7-en-3beta-ol. It derives from a hydride of a 5alpha-cholest-7-ene.
SMILES: C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
The molecule is a nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain. It has a role as a vasodilator agent, a nitric oxide donor, an explosive, a prodrug, a tocolytic agent, a muscle relaxant and a xenobiotic.
SMILES: CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O)C
The molecule is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.