jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O
The molecule is a cationic sphingoid that is the conjugate acid of tetradecasphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphingosine.
SMILES: C1CC(CCC1C(=O)[O-])O
The molecule is the conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3. It derives from a cyclohexanecarboxylate. It is a conjugate base of a trans-4-hydroxycyclohexanecarboxylic acid.
SMILES: CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C
The molecule is a penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin.
SMILES: C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I
The molecule is a dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is a conjugate base of an adipiodone.
SMILES: C([C@@H](C(=O)NCC(=O)O)N)C(=O)N
The molecule is a dipeptide composed of L-asparagine and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a glycine.
SMILES: C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(C/C(=N\\O)/C(=O)NCCC4=C(C(=C(C=C4)OC5=C(C=CC1=C5)Br)O)Br)C=C3Br)Br
The molecule is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
SMILES: C1=CC(=C(C=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)O
The molecule is a quercetin O-glucoside that is quercetin attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a hepatoprotective agent. It is a quercetin O-glucoside, a tetrahydroxyflavone and a trisaccharide derivative.
SMILES: CC(C)C(C(=O)O)O
The molecule is a valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has a role as a human metabolite. It derives from an isovaleric acid. It is a conjugate acid of a 2-hydroxy-3-methylbutyrate.
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)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](C(O6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)CO)O)O)O)O)O)O)O)O)O)O)O
The molecule is a glucooligosaccharide consisting of five beta-D-glucosyl residues and a D-glucosyl resicuejoined in sequence by (1->6), (1->6), (1->3), (1->6), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the terminal residue (bearing the anomeric hydroxy group) has been glycosylated by a beta-D-glucosyl group. It is a glucooligosaccharide, a heptasaccharide and a beta-D-glucoside.
SMILES: CC(=O)CO
The molecule is a propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of propanones, a methyl ketone, a primary alcohol and a primary alpha-hydroxy ketone. It derives from an acetone.
SMILES: CC(C=C)(C=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-methyl-1-oxobut-3-en-2-yl group. It is a conjugate acid of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-).
SMILES: CCOC(=O)C1(CC1)CC=C
The molecule is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1. It has a role as a metabolite. It is a carboxylic ester and a member of cyclopropanes.
SMILES: CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC
The molecule is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfinyl)phenol with the carboxy group of methylcarbamic acid. It is a metabolite of the pesticide methiocarb. It has a role as a marine xenobiotic metabolite. It is a sulfoxide and a carbamate ester.
SMILES: CCCCCCCCCCCC[C@@H](C(=O)O)O
The molecule is a 2-hydroxymyristic acid having 2S-configuration. It is a 2-hydroxymyristic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (2S)-2-hydroxytetradecanoate. It is an enantiomer of a (2R)-2-hydroxytetradecanoic acid.
SMILES: C(CC[NH3+])CC=O
The molecule is an ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 5-aminopentanal.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCC(=O)N)CO)O
The molecule is a nucleoside analogue that is adenosine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative, an amino acid amide, a nucleoside analogue and a monocarboxylic acid amide. It derives from an adenine.
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O
The molecule is the ester obtained from formal condensation of sinapic acid and hydroxymalonic acid. It is a dicarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a sinapoyltartronate(2-).
SMILES: O
The molecule is an oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. It has a role as an amphiprotic solvent, a member of greenhouse gas, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an oxygen hydride, a mononuclear parent hydride and an inorganic hydroxy compound. It is a conjugate base of an oxonium. It is a conjugate acid of a hydroxide.
SMILES: CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.Cl
The molecule is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as a mu-opioid receptor agonist, an antitussive and an opioid analgesic. It contains an oxycodone(1+).
SMILES: CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O
The molecule is a hexacosenoic acid with the double bond at the 2-position. It is a hexacosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
SMILES: CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3
The molecule is a benzophenanthridine alkaloid that is dihydrosanguinarine bearing a methoxy substituent at position 10. It has a role as a metabolite. It derives from a dihydrosanguinarine.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N
The molecule is a dipeptide formed from two L-isoleucine residues. It has a role as a Mycoplasma genitalium metabolite and a human metabolite. It derives from a L-isoleucine.
SMILES: COP(=O)(O)OCCN=C(N)NP(=O)(O)O
The molecule is a member of guanidinoethyl methyl phosphates. It is a conjugate acid of a N'-phosphonatoguanidinoethyl methyl phosphate(2-).
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C/C(=C/O)/C(=O)O4)C)O
The molecule is a naphthochromene that is hexadecahydro-2H-naphtho[2,1-f]chromen-2-one which is substituted at position 3 by a hydroxymethylene group, at position 8 by a hydroxy group, and at positions 10a and 12a by methyl groups. It is a delta-lactone, a secondary alcohol, a naphthochromene and an oxo seco-steroid.
SMILES: CCCOC(=O)CCC1=CC(=C(C=C1)O)OC
The molecule is a carboxylic ester that is the propyl ester of dihydroferulic acid. It is a carboxylic ester, an aromatic ester and a member of phenols. It derives from a 3-phenylpropionic acid.
SMILES: C(C(C(=O)[O-])N)[Se]
The molecule is an alpha-amino-acid anion. It is a conjugate base of a selenocysteine. It is a conjugate acid of a selenocysteinate(2-).
SMILES: CCCCNC(=O)[C@H](CS)NC(=O)/C(=N\\OC)/C1=CSC(=N1)N
The molecule is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-cysteine derivative.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CO)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)N)O)O)N
The molecule is a member of the class of lividomycins that is lividomycin B in which position 4 of the diamino-L-idopyranosyl moiety has been converted into its alpha-D-mannopyranoside. It has a role as a metabolite. It derives from a paromomycin and a lividomycin B.
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
The molecule is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) monophosphate(1-). It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a thiamine(1+) monophosphate(1-).
SMILES: C=O
The molecule is an aldehyde resulting from the formal oxidation of methanol. It has a role as a carcinogenic agent, an allergen, an EC 3.5.1.4 (amidase) inhibitor, a disinfectant, an environmental contaminant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound and an aldehyde.
SMILES: CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)O
The molecule is a 9-HODE in which the 9-hydroxy group has S-stereochemistry. It is a conjugate acid of a 9(S)-HODE(1-). It is an enantiomer of a 9(R)-HODE.
SMILES: C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.C1=CC=C(C(=C1)C(=O)O)[O-]
The molecule is the salicylic acid salt of diphenhydramine. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent and a muscarinic antagonist. It is an organoammonium salt and a member of salicylates. It contains a diphenhydramine and a salicylate.
SMILES: C1CC2CCC1C2
The molecule is a cyclic hydrocarbon consisting of cyclohexane with a methylene bridge linking positions 1 and 4. It is a bridged compound and a cyclic hydrocarbon.
SMILES: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
The molecule is a diterpene alkaloid with formula C32H45NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite and a phytotoxin. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
The molecule is a glycosyl alditol consisting of galactitol having a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl group attached at the 6-position. It derives from a galactitol.
SMILES: CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O
The molecule is a tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. It has a role as an antineoplastic agent, a marine metabolite, an anti-inflammatory agent and an angiogenesis modulating agent. It is an organic heteropolycyclic compound, an azaspiro compound, an oxaspiro compound, a bridged compound, a lactone, a polyphenol, an acetate ester, a hemiaminal, an organic sulfide, a tertiary amino compound and an isoquinoline alkaloid.
SMILES: C[C@@H]1/C=C/C[C@@]([C@@H](C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)OC(=O)C
The molecule is a member of pyridines, an acetate ester, a macrocycle and a carbobicyclic compound. It has a role as a plant metabolite.
SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C
The molecule is a piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (S)-N-propylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a ropivacaine.
SMILES: C1=CC=C(C=C1)NC(=O)CC[C@@H](C(=O)O)N
The molecule is an L-glutamine derivative obtained by the formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of aniline. It is an anilide and a L-glutamine derivative. It is a tautomer of a N(5)-phenyl-L-glutamine zwitterion.
SMILES: CCC/C=C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10E,12Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10E,12Z)-hexadecadienoyl-CoA(4-).
SMILES: CC1=CCC(C1(C)C)CC#N
The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a cyclopentene.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
The molecule is a straight-chain saturated fatty acid that is tetratriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a tetratriacontanoate.
SMILES: C(CC(=O)O)C(=O)C(C(=O)O)O
The molecule is an oxo dicarboxylic acid comprising adipic acid having the oxo group at the 3-position as well as a hydroxy substituent at the 2-position. It is an oxo dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxy-3-oxoadipate(2-).
SMILES: C1=CC=C2C(=C1)C(=C[N]2)C[C@@H](C(=O)O)N
The molecule is the L-enantiomer of tryptophanyl radical. It has a role as an animal metabolite and a plant metabolite. It is a L-amino acid radical and a tryptophanyl radical. It derives from a L-tryptophan. It is a conjugate base of a L-tryptophanyl radical cation. It is an enantiomer of a D-tryptophanyl radical.
SMILES: C=CC=C
The molecule is a butadiene with unsaturation at positions 1 and 3. It has a role as a carcinogenic agent and a mutagen.
SMILES: COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)OC)Cl
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a synthetic auxin and a proherbicide. It is a member of monofluorobenzenes, a member of monochlorobenzenes, a monomethoxybenzene, an aminopyridine, a methyl ester, a chloropyridine and a biaryl. It derives from a halauxifen.
SMILES: COC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]
The molecule is an organic sodium salt obtained by formal reaction of equimolar amounts of azulam and sodium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as a herbicide, an agrochemical and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It contains an asulam(1-).
SMILES: CCOP(=S)(OCC)SCCl
The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.
SMILES: C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C
The molecule is a tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant. It has a role as a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.
SMILES: COC1=C2C(=C(C=C1C3=CC(=C(C=C3)O)O)O)C4=CC(=C(C=C4O2)O)O
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 3,4-dihydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an aromatic ether, a member of dibenzofurans and a polyphenol.
SMILES: C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C
The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy groups at positions 1 and 2 and benzoyloxy groups at positions 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
SMILES: [H+].CCNC1=CC=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(C=C3)NCC
The molecule is an organic cation obtained by protonation of the free base form of Hoffman's violet. It is a conjugate acid of a Hoffman's violet free base.
SMILES: C[N+]1(CCCCC1)CCC2=CC=C(C=C2)NC(=O)CCCC(=O)O
The molecule is a dicarboxylic acid monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It is a dicarboxylic acid monoamide and a piperidinium ion. It derives from a glutaric acid.
SMILES: CC(C)CCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O
The molecule is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphing-4-enine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphing-4-enine.
SMILES: CN(CC(=O)O)N=O
The molecule is a nitrosamine that is sarcosine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It has a role as a carcinogenic agent. It is a non-proteinogenic amino acid derivative and a nitrosamine. It derives from a sarcosine.
SMILES: CC1=C(C(=O)O[C@H]([C@H]1O)[C@@H](C)[C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)C
The molecule is a withanolide that is the 23-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 23-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.
SMILES: CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O
The molecule is a benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, a cyclooxygenase 2 inhibitor and an analgesic. It is a benzothiazine, a monocarboxylic acid amide and a member of 1,3-thiazoles.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC
The molecule is a straight-chain alkane containing 24 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
SMILES: C1=C(C=C(C(=C1O)[O-])O)C(=O)O
The molecule is a trihydroxybenzoate that is the conjugate base of gallic acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a gallic acid.
SMILES: CCCC(=O)OC([C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C)OC(=O)C)O)C(C(CC)C(C)C)OC(=O)CCC
The molecule is a steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. It is a conjugate base of a clathsterol disulfonic acid.
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O
The molecule is a pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8. It has a role as an antioxidant and a plant metabolite. It derives from a luteolin.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)O
The molecule is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Manp-(1->3)-alpha-D-GlcpNAc and an alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.
SMILES: C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O
The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group. It has a role as an antiprotozoal drug and a plant metabolite. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It is a conjugate acid of a pseudobaptigenin(1-).
SMILES: C[C@@H]1C(=O)[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=NC4=C3N=C(NC4=O)N)O)O)O)O
The molecule is dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-4-dehydro-6-deoxy-alpha-D-mannose.
SMILES: C1COCCCSC1
The molecule is an oxathiocane in which the oxygen and sulfur atoms are at positions 1 and 5 respectively. It is an oxathiiocane, an aliphatic sulfide and a cyclic ether.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O
The molecule is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G. (PDB entry: 3VW3).
SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O
The molecule is a dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a dicarboxylic acid monoester, an azabicycloalkane, a cyclopentapyrrole, a dipeptide and an ethyl ester.