jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=C[As]C=C1
The molecule is that one of the three tautomers of arsole that has the double bonds at positions 2 and 4. It is a tautomer of a 3H-arsole and a 2H-arsole.
SMILES: CCCCCCCCC/C=C(/C(=O)O)\\[O-]
The molecule is an unsaturated fatty acid anion obtained by the formal deprotonation of the carboxy group of 2-hydroxydodec-2-enoic acid [the (minor) enol tautomer of 2-oxododecanoic acid]; major microspecies of the enol tautomer at pH 7.3. It is a medium-chain fatty acid anion, a 2-hydroxy fatty acid anion, a hydroxy monounsaturated fatty acid anion and an enol. It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodec-2-enoic acid. It is a tautomer of a 2-oxododecanoate.
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O
The molecule is a ceramide obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexadecanoic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and pentanoyl respectively. It derives from an octadecanoic acid and a valeric acid.
SMILES: C(=C\\C(=O)[O-])\\C(=O)N
The molecule is a monocarboxylic acid anion that is the conjugate base of maleamic acid. It is a conjugate base of a maleamic acid.
SMILES: C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C
The molecule is a steroid sulfate oxoanion and N-acylglycinate that is the dianion of sulfoglycolithocholic acid arising from deprotonation of carboxylic acid and sulfate functions; major species at pH 7.3. It has a role as a human metabolite. It is a steroid sulfate oxoanion, a N-acylglycinate and a sulfoglycolithocholate anion. It is a conjugate base of a sulfoglycolithocholic acid.
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-])[O-])O)O)N
The molecule is an organophosphate oxoanion that is the pentaanionic form of adenosine 5'-tetraphosphate. It is a conjugate base of an adenosine 5'-(pentahydrogen tetraphosphate).
SMILES: C1=CN=C[N-]1
The molecule is an organic nitrogen anion that is the conjugate base of 1H-imidazole. It is a conjugate base of a 1H-imidazole.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CO)C(=O)O
The molecule is an N-acyl-amino acid resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-serine. It is an endocannabinoid-like lipid isolated from bovine brains. It has a role as a cannabinoid receptor agonist, a vasodilator agent, a pro-angiogenic agent, a neuroprotective agent and a mammalian metabolite. It derives from an arachidonic acid and a L-serine. It is a conjugate acid of a N-arachidonoyl-L-serine(1-).
SMILES: COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO
The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated from Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a primary alcohol. It derives from a hydride of a 1-benzofuran.
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O
The molecule is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxytetracosanoyl)phytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-24:0)(1-).
SMILES: CCCCCC(=O)N
The molecule is a fatty amide of hexanoic acid. It is a primary carboxamide and a primary fatty amide. It derives from a hexanoic acid.
SMILES: CC1=CC(=O)C(=O)C=C1[O-]
The molecule is an organic anion obtained by deprotonation of the hydroxy group of 2-hydroxy-5-methylquinone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-5-methylquinone.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
The molecule is a cholestanoid that is cholest-4-ene substituted by an oxo group at position 3. It has a role as a human metabolite and a plant metabolite. It is a cholestanoid and a 3-oxo-Delta(4) steroid.
SMILES: C1=CC(=CC=C1N2C(=O)C(=C(C2=O)Cl)Cl)F
The molecule is a maleimide that is substituted at positions 3 and 4 by chlorines and on the nitrogen by a p-fluorophenyl group. Previously used as a fungicide (now obsolete). It has a role as an antifungal agrochemical. It is an organofluorine pesticide, a member of maleimides, an organochlorine pesticide, a dicarboximide fungicide and a member of monofluorobenzenes.
SMILES: CC(=C)[C@@H](CCC(=O)C)CC(=O)O
The molecule is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3S)-configuration. It derives from a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3S)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoic acid.
SMILES: C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)O
The molecule is a tetrahydroxyanthraquinonen that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3, 6 and 8. It has been isolated from Chaetomium globosum and Leptographium wageneri. It has a role as a Chaetomium metabolite.
SMILES: CC1(C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@@H](C(=O)[O-])N)/C(=O)O)C.[Na+]
The molecule is the monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. It has a role as a protease inhibitor and an EC 3.4.13.19 (membrane dipeptidase) inhibitor. It contains a cilastatin(1-).
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)NC(=O)C)O
The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and arachidonoyl respectively. It derives from a N-acetylsphingosine and an arachidonic acid.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)([O-])OP(=O)([O-])[O-])O
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dADP. It is a conjugate base of an 8-oxo-dADP.
SMILES: CC(=C/C=C/C1(CCN=C(N1)N)C)C
The molecule is an alkaloid that is 1,4,5,6-tetrahydropyrimidine substituted by an amino group at position 2 and by a methyl group and a 4-methylpenta-1,3-dien-1-yl group at position 6. Isolated from the leaves of Pterogyne nitens, it exhibits cytotoxicity against a panel of human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and a member of 1,4,5,6-tetrahydropyrimidines.
SMILES: C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4.C(=C\\C(=O)O)\\C(=O)O
The molecule is a maleate salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of maleic acid. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of PCP and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It contains a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).
SMILES: C(CC(=O)NP(=O)(O)O)[C@@H](C(=O)O)N
The molecule is an L-glutamine derivative in which one of the side-chain amide hydrogens of L-glutamine has been replaced by a phospho group. It is a L-glutamine derivative and an organic phosphoramidate.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C(=O)C=C34
The molecule is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 2-hydroxyestrone. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a member of orthoquinones. It derives from a 2-hydroxyestrone.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)OC(CO)CO)O)O
The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin E2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an alicyclic ketone, a secondary allylic alcohol, a prostaglandins E and a tetrol. It derives from a prostaglandin E2.
SMILES: C[C@@H]1CC[C@@H]2[C@@]3([C@H]1CC[C@]3(CC2(C)C)C)O
The molecule is a sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group. It is a sesquiterpenoid, a tertiary alcohol and an organic tricyclic compound.
SMILES: CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C[C@@H](C(=C)C=C)O
The molecule is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol.
SMILES: C1C[C@H](N2[C@@H]1CC2=O)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of (3S,5S)-carbapenam-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S,5S)-carbapenam-3-carboxylic acid.
SMILES: OCl
The molecule is a chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water. It has a role as a human metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an EC 2.5.1.18 (glutathione transferase) inhibitor. It is a member of reactive oxygen species and a chlorine oxoacid. It is a conjugate acid of a hypochlorite.
SMILES: CCCCCCCCCCC(=O)OC
The molecule is a fatty acid methyl ester of undecanoic acid. It has a role as a metabolite. It derives from an undecanoic acid.
SMILES: C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)([O-])[O-])O
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3.
SMILES: CCCCCCCCCCCCCCCC1=CC(=CC(=O)O1)O
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)(O)O
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 6-phospho-D-gluconic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 6-phospho-D-gluconic acid. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate.
SMILES: C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O)O
The molecule is a C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14. It is a C20-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A14. It is a conjugate acid of a gibberellin A14 aldehyde(1-).
SMILES: [C@H]1([C@@H]([C@@H](OC([C@H]1O)C(=O)[O-])O)O)O.[Na+]
The molecule is a copolymer macromolecule composed of homopolymeric blocks of 1->4-linked homopolymeric blocks of 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues, covalently linked together in different sequences or blocks. The sodium salt of alginic acid. It has a role as a hematologic agent. It is an organic sodium salt and a copolymer macromolecule. It contains an alginate.
SMILES: CCCCCCCCC(CCC(=O)O)O
The molecule is a hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4. It is a 4-hydroxy monocarboxylic acid, a medium-chain fatty acid, a hydroxy fatty acid and a straight-chain fatty acid. It derives from a dodecanoic acid.
SMILES: CC(=O)N[C@@H]1[C@H](CC(O[C@H]1CO)(C(=O)O)O)O
The molecule is the ketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9. It derives from a N-acetylneuraminic acid.
SMILES: CCCCCCCC/C=C\\C/C=C\\CCCCCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z)-icosadienoyl-CoA.
SMILES: OS
The molecule is a sulfur oxoacid. It is a conjugate acid of a sulfenate. It derives from a hydride of a hydrogen sulfide.
SMILES: CO/N=C/C(C(/C(=N\\OC)/C(CO)O)O)O
The molecule is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5. It is an oxime O-ether and a tetrol.
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C
The molecule is a tetracyclic triterpenoid that is the 7-oxo derivative of cucurbitadienol. Isolated from Trichosanthes kirilowii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a cyclic terpene ketone and a tetracyclic triterpenoid. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
SMILES: CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]\\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41
The molecule is a indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an indole alkaloid, an organic heterotetracyclic compound, an organic heteropentacyclic compound and a methyl ester. It derives from a hydride of a corynan.
SMILES: CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C
The molecule is dication of N(1),N(12)-diacetylspermine. It has a role as a human metabolite. It is a conjugate acid of a N(1),N(12)-diacetylspermine.
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O
The molecule is a glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a malonate ester, a monosaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin.
SMILES: CC(=O)C(C(=O)O)N
The molecule is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. It is a 3-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.
SMILES: C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(OC5=O)(CO)O)C)C)(C)C
The molecule is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tetracyclic triterpenoid.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O
The molecule is a quercetin O-glycoside that is quercetin substituted by a alpha-6'''-caffeoylglucosyl-beta-1,2-rhamnosyl residue at position 3 via glycosidic linkage. Isolated from Sedum sarmentosum, it exhibits inhibitory activity against angiotensin-converting enzyme. It has a role as a metabolite and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a disaccharide derivative, a cinnamate ester and a quercetin O-glycoside. It derives from a trans-caffeic acid.
SMILES: C(CCCCO)CCC/C=C\\CCCCCCCC(=O)[O-]
The molecule is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an oleate. It is a conjugate base of a 18-hydroxyoleic acid.
SMILES: CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
The molecule is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).
SMILES: CS(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is an omega-[(methylsulfiny)alkyl]glucosinolic acid in which the omega-(methylsulfinyl)alkyl group is specified as 6-(methylsulfinyl)hexyl. It has a role as an Arabidopsis thaliana metabolite.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O)CO)O)O)O
The molecule is a branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: Cl[Pt]Cl
The molecule is a platinum coordination entity consisting of platinum(II) bound to two chlorine atoms. It has a role as a reagent and a catalyst.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O)O)O)N
The molecule is a 5'-phospho-(3'->5')-dinucleotide composed from two AMP residues. It has a role as a Mycoplasma genitalium metabolite. It is a conjugate acid of a pApA(3-).
SMILES: CC1(COC(N1C(=O)N2C=CN=C2)(C)CCCC3=CC=C(C=C3)Cl)C
The molecule is a member of the class of oxazolidines that is 2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (imidazol-1-yl)carbonyl group. It is a member of oxazolidines, a N-acylimidazole and a member of monochlorobenzenes.
SMILES: CC1=CC(=C(N=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)O
The molecule is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (S)-configuration. It is a conjugate acid of a (S)-imazapic(1-). It is an enantiomer of a (R)-imazapic.
SMILES: CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C)O)O)C)O
The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and cytotoxic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is an acetate ester, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.
SMILES: CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)N
The molecule is an amide formed between 6-aminopenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a 6-aminopenicillanic acid.
SMILES: C1CCC2(CC1)OCC(O2)CN=C(N)N.C1CCC2(CC1)OCC(O2)CN=C(N)N.OS(=O)(=O)O
The molecule is a sulfate salt resulting from the reaction of 2 eq. guanadrel with 1 eq. sulfuric acid. A postganglionic adrenergic blocking agent formerly used for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an adrenergic antagonist and an antihypertensive agent. It contains a guanadrel(1+).
SMILES: C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O
The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-(R)-19-hydroxytabersonine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-Hydroxytabersonine.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and docosanoyl respectively. It derives from an oleic acid and a docosanoic acid.
SMILES: C=C(CC1=CC2=C(C=C1)OCO2)C(=C)CC3=C(C=C(C=C3)O)O
The molecule is a lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan, a member of benzodioxoles and a member of resorcinols.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])[O-])O)N
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; 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 an adenosine 3',5'-bismonophosphate.
SMILES: C1=CC(=CN=C1)CC(=O)NCC(=O)O
The molecule is an N-acylglycine in which the acyl group is specified as 3-pyridylacetyl. It has a role as a metabolite. It is a N-acylglycine and a member of pyridines.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O
The molecule is an octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils. It has a role as a plant metabolite, a Daphnia galeata metabolite and a mouse metabolite. It is an omega-3 fatty acid, a long-chain fatty acid and an octadecatetraenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatetraenoate.
SMILES: C1=CC=C(C=C1)C(C(=O)[O-])O
The molecule is a hydroxy monocarboxylic acid anion. It derives from an acetate. It is a conjugate base of a mandelic acid.
SMILES: CC1=C(C(=C(C=C1)C)O)C(=O)O
The molecule is a monohydroxybenzoic acid consisting of salicylic acid carrying two methyl groups at the 3 and 6 positions. It derives from a salicylic acid.
SMILES: C1=CC=C2C(=C1)C(=O)N[C@@H]3N2C=N[C@H]3C4=CC=C(C=C4)O
The molecule is an alkaloid that is 3a,4-dihydroimidazo[1,5-a]quinazolin-5(3H)-one substituted by a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is an organic heterotricyclic compound, an alkaloid and a member of phenols.
SMILES: C(CSSCCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O
The molecule is an oligosaccharide derivative consisting of two alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy disaccharide units linked via a dithiodiethyl 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.