jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]3[C@@H]2C[C@@H]/4[C@@H]3C/C=C\\C(=O)NCC[C@H]([C@H]5C(=O)/C(=C(\\C=C4)/O)/C(=O)N5)O)C
The molecule is a polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is the 3-hydroxyl derivative of ikarugamycin and isolated from Micromonospora sp. K310. It has a role as a marine metabolite, a bacterial metabolite and an antibacterial agent. It is an azamacrocycle, an organic heteropentacyclic compound, an enone, a lactam and a polyketide. It derives from an ikarugamycin.
SMILES: C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
The molecule is a N-alkylpiperazine that is piperzine in which the nitrogens atoms are substituted by 2-(2-hydroxyethoxy)ethyl and (4-chlorophenyl)(phenyl)methyl groups respectively. It has a role as a H1-receptor antagonist, an anxiolytic drug, a dermatologic drug, an antipruritic drug and an anticoronaviral agent. It is a N-alkylpiperazine, a hydroxyether and a member of monochlorobenzenes.
SMILES: CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O
The molecule is a tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxyhexyl substituent at position 2. It has a role as a fungal metabolite. It is a polyketide and a tetrahydroxyanthraquinone.
SMILES: C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O
The molecule is a dipeptide that is Glu-Glu in which one of the amino terminal hydrogens is replaced by a beta-citryl group. It derives from a citric acid and a Glu-Glu.
SMILES: C(=O)([O-])[O-].[Fe+2]
The molecule is a carbonate salt in which the counter-ion is iron in the +2 oxidation state. It is a carbonate salt, a one-carbon compound, an iron molecular entity and a carbonate mineral.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N
The molecule is tetraanion of P(1),P(4)-bis(5'-adenosyl) tetraphosphate arising from deprotonation of the tetraphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-adenosyl) tetraphosphate.
SMILES: C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
The molecule is a member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. It has a role as a P450 inhibitor, an environmental contaminant and a xenobiotic. It is a difluorobenzene, a conazole antifungal drug, a triazole antifungal drug and a tertiary alcohol. It derives from a 1,3-difluorobenzene. It derives from a hydride of a 1H-1,2,4-triazole.
SMILES: CC1=C[C@@H]2[C@H](CCC(=C2CC1)C)C(C)C
The molecule is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,8aS-enantiomer). It is a cadinene and a delta-cadinene. It is an enantiomer of a (+)-delta-cadinene.
SMILES: C[C@H](CC1=CC=C(C=C1)OC)[NH2+]C[C@@H](C2=CC(=C(C=C2)O)NC=O)O
The molecule is an ammonium ion resulting from the protonation of the non-formylated amino group of arformoterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an arformoterol. It is an enantiomer of a (S,S)-formoterol(1+).
SMILES: C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O)O)C)C)[C@@H](CCC(=C)C(C)C)CO
The molecule is a 3beta-hydroxy steroid that is 4-methylergosta-7,24(28)-dien-3-ol substituted by additional hydroxy groups at positions 2 and 21 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa and exhibits cytotoxic activity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a 3beta-hydroxy steroid, a 21-hydroxy steroid and a triol.
SMILES: CCN1C2=CC(=C(C=C2[N+](=C1/C=C/C=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl.[I-]
The molecule is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine.
SMILES: C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
The molecule is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has a role as a water-soluble vitamin, a vitamin C, a coenzyme, a flour treatment agent, a food antioxidant, a plant metabolite and a cofactor. It is a conjugate acid of a L-ascorbate. It is an enantiomer of a D-ascorbic acid.
SMILES: C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)C)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O
The molecule is a steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a steroid saponin, a steroid ester, a deoxyglucose derivative, a monosaccharide derivative, an acetate ester and a monocarboxylic acid.
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a kaempferol O-glucoside, a trihydroxyflavone and a trisaccharide derivative.
SMILES: COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCC[C@H]4CO)Cl
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid with the amino group of pyrimidin-2-ylmethylamine. Used for treatment of erectile dysfunction. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a vasodilator agent. It is a member of pyrimidines, an aromatic amide, an organochlorine compound, a member of prolinols and a monocarboxylic acid amide.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC/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 an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-triacontenoic acid. It is a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a trans-2-triacontenoyl-CoA(4-).
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)C[NH3+])O)[NH3+])[NH3+]
The molecule is an organic cation obtained by protonation of the five amino groups of tobramycin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tobramycin.
SMILES: C[C@@H](C[C@H]([C@@H](C(C)(C)OC)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C
The molecule is a triterpenoid saponin that is 25-methoxy-13,30-cyclodammarane-3,7,23,24-tetrol esterified to the coressponding acetate ester at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid saponin, an ether and a secondary alcohol.
SMILES: C(CCC(=O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O
The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a leukotriene, an alpha,omega-dicarboxylic acid and a hydroxy carboxylic acid. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4(2-).
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC=O
The molecule is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a formyl group. It is a conjugate acid of a N-formyl-L-phenylalaninate.
SMILES: C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46
The molecule is a monoterpenoid indole alkaloid with formula C21H22N2O2, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite and an antineoplastic agent. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a delta-lactam, a tertiary amino compound, an olefinic compound and a primary alcohol.
SMILES: CC[NH3+].C(=O)[O-]
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of formic acid and ethylamine. It contains a formate and an ethylaminium.
SMILES: CCCC1=C(C(=C(O1)CCC(=O)[O-])C(=O)O)C
The molecule is a dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid.
SMILES: C1=CC=C2C=[O+]C=CC2=C1
The molecule is an organic cation that is isochromene with a protonated oxygen. It is a mancude organic heterobicyclic parent and an organic cation. It derives from a hydride of a 3H-isochromene and a 1H-isochromene.
SMILES: C1=CN=C(C=N1)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of pyrazine-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a pyrazine-2-carboxylic acid.
SMILES: CC(C)[C@H]1CC[C@]2([C@@H]1[C@@H]3[C@](CC[C@]2(O3)O)(C)O)C
The molecule is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol which is substituted by methyl groups at positions 5 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2S,5R,6R,7R,8R (as shown), or the enantiomer. It has a role as a plant metabolite. It is a sesquiterpenoid, a lactol, a tertiary alcohol and an organic heterotricyclic compound.
SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
The molecule is a phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of phenothiazines and a member of piperidines. It contains a methylsulfanyl group.
SMILES: C[C@H](CC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)N)O)O)O)[C@H]2CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C)C
The molecule is a hopanoid that is isolated from Burkholderia cenocepacia and Methylobacterium organophilum. It has a role as a bacterial metabolite. It is a hopanoid and an amino cyclitol. It derives from a bacteriohopane-32,33,34,35-tetrol.
SMILES: COC1=CC(=NC(=C1)C2=CC=CC=C2)/C=N/O
The molecule is a pyridine alkaloid that is 2-phenylpyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aldoxime, an aromatic ether and a pyridine alkaloid.
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C
The molecule is a 3beta-hydroxy steroid that is sitosterol substituted by an additional alpha-hydroxy group at position 7. It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a sitosterol. It derives from a hydride of a stigmastane.
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O
The molecule is an O-acylcarnitine having 15-carboxypentadecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanedioic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-tetracosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/24:0)(1-).
SMILES: CC(=O)NC1C(C([C@H](OC1OP(=O)([O-])[O-])CO)O)O
The molecule is dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a N-acetyl-D-hexosamine 1-phosphate.
SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O
The molecule is an aminobenzenesulfonic acid carrying an amino group at position 2. It is a conjugate acid of a 2-aminobenzenesulfonate.
SMILES: COC(=O)C(CCC(=O)O)N
The molecule is an alpha-amino acid ester obtained by formal condensation of the alpha-carboxy group of glutamic acid with methanol. It is an alpha-amino acid ester and a glutamic acid derivative.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
The molecule is a trehalose in which both glucose residues have beta-configuration at the anomeric carbon. It is a trehalose and a beta-D-glucoside.
SMILES: CN1[C@H]([C@](C(=CC1=O)OC)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is a member of the class of tetrahydropyridines that is 2,3-dihydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has a role as a plant metabolite. It is a beta-D-glucoside, a tetrahydropyridine, an enol ether, a delta-lactam and an aliphatic nitrile.
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OCCCCCCSSCCCCCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)N)O)NC(=O)C)NC(=O)C)O)N
The molecule is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy ((2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl) monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O
The molecule is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-beta-D-glucosaminyl residues in beta-(1->3) linkage. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
SMILES: C1=C(NC=[NH+]1)C[C@@H](C(=O)[O-])[NH3+]
The molecule is the L-enantiomer of histidinium(1+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinium(2+). It is a conjugate acid of a L-histidine. It is an enantiomer of a D-histidinium(1+).
SMILES: C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=C
The molecule is a sesquiterpene lactone of the eudesmanolide group, found particularly in Magnolia grandiflora and Laurus nobilis. It has a role as a metabolite. It is a sesquiterpene lactone and an organic heterotricyclic compound.
SMILES: CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl
The molecule is a cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the amino group of 1-(4-chlorophenyl)ethylamine. A rice fungicide with specific action against Pyricularia oryzae. It is not highly toxic to mammals but shows a moderate level of toxicity to birds, fish and earthworms. It has a role as an EC 4.2.1.94 (scytalone dehydratase) inhibitor, a xenobiotic, a melanin synthesis inhibitor and an antifungal agrochemical. It is a cyclopropylcarboxamide, a member of monochlorobenzenes and an amide fungicide.
SMILES: CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
The molecule is a tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. It has a role as a herbicide and an agrochemical. It is a tertiary amino compound, a C-nitro compound, an organofluorine compound and a substituted aniline.
SMILES: C1=CC=C(C(=C1)C(=O)CCN)N
The molecule is an aromatic ketone that is aniline substituted at position 2 by a 3-aminopropanoyl group. It has a role as a metabolite. It is a substituted aniline, a primary amino compound and an aromatic ketone.
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C
The molecule is a semisynthetic penicillin having a 6beta-{(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino side-group. It is an antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli and Haemophilus influenzae. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a penicillin allergen. It is a conjugate acid of an azlocillin(1-).
SMILES: C[C@@H]1CC[C@@H]2[C@]1(CC(C[C@@H]3[C@]2(C3)C)(C)C)O
The molecule is a tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. It has a role as a bacterial metabolite and a fungal metabolite. It is a carbotricyclic compound, a tertiary alcohol and a sesquiterpenoid.
SMILES: C1=CC=C2C(=C1)C(=CN2)C(C(C3=CNC4=CC=CC=C43)C(=N)C(=O)O)C(=N)C(=O)O
The molecule is a zwitterion that is derived from 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid.
SMILES: C1=CC=C(C=C1)C(=O)/C=C/S(=O)(=O)C2=CC=CC=C2
The molecule is a sulfone that is 1-phenyl-2-propenone with a phenylsulfonyl group at position 3. It has a role as a metabolite. It is a sulfone, an enone and an aromatic ketone.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCC(=O)O
The molecule is an icosenoic acid having a cis- double bond at position 11. It has a role as a plant metabolite and a human metabolite. It is a conjugate acid of a gondoate.
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)F
The molecule is a pyrimidine ribonucleoside 5'-monophosphate having 5-fluorouracil as the pyrimidine component. It has a role as a drug metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and an organofluorine compound. It derives from a uridine 5'-monophosphate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate.
SMILES: CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C
The molecule is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. It is a member of monochlorobenzenes, a thienotriazolodiazepine and a methyl ester. It is an enantiomer of a MS-417.
SMILES: CC1(CC(C(=O)O1)CCCBr)C
The molecule is a butan-4-olide having a 3-bromopropyl group at the 3-position and two methyl substituents at the 5-position. It is an organobromine compound and a butan-4-olide.
SMILES: C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
The molecule is a diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has a role as a chelator. It is a tetracarboxylic acid, a tertiary amino compound and a diether.
SMILES: CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C
The molecule is the bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is a quaternary ammonium ion and a carbamate ester.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](COP(=O)([O-])[O-])C(=O)[O-])O)O)O)O
The molecule is an organophosphate oxoanion obtained by removal of the protons from the carboxy and phosphate groups of 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid.
SMILES: CCCCCCCCCCCCCCCCCC(C(=O)O)O
The molecule is a 2-hydroxy fatty acid that is nonadecanoic acid substituted by a hydroxy group at position 2. It derives from a nonadecanoic acid.
SMILES: CCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]
The molecule is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-pentadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-pentadecylglycerone 3-phosphate.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CC(C(CCCC(=O)O)O)O
The molecule is a DHET obtained by formal dihydroxylation across the 5,6-double bond of arachidonic acid. It has a role as a mouse metabolite.
SMILES: CCN1/C(=C\\C=C\\C=C\\C=C\\C2=[N+](C3=C(C2)C=C(C=C3)S(=O)(=O)[O-])CCCCCC(=O)O)/CC4=C1C=CC(=C4)S(=O)(=O)O
The molecule is a C7-cyanine dye having differentially-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine.
SMILES: CC1=C([C@H](C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5
The molecule is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (R)-configuration. It is a selective blocker of T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (S)-efonidipine.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:4. It derives from an alpha-linolenic acid and an (11Z)-icos-11-enoic acid.
SMILES: CCCCCCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
The molecule is a 3-hydroxydocosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxydocoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydocosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxydocosanoyl-CoA.