jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO)O
The molecule is a steroid saponin that is protodioscin lacking the 26-O-glucosyl moiety. It has a role as a metabolite. It is a steroid saponin, a trisaccharide derivative, a pentacyclic triterpenoid and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan.
SMILES: CC1=CC(=O)NO1
The molecule is a member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. It has a role as an antifungal agrochemical. It is a member of isoxazoles and a heteroaryl hydroxy compound.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O
The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP arising from partial deprotonation of the triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGTP. It is a conjugate acid of a dGTP(4-).
SMILES: CC[C@]12C[C@@](C3=NC4=C([C@]35[C@H]1N(CC5)CC=C2)C=CC(=C4)OC)(C(=O)OC)O
The molecule is a monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It derives from a 16-hydroxytabersonine. It is a conjugate base of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)([O-])[O-])O
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dAMP. It is a conjugate base of an 8-oxo-dAMP.
SMILES: C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C=O)(C)C
The molecule is an enal that is pentalen-13-ol in which the primary hydroxy group hax been oxidised to the corresponding aldehyde. It is an enal and a sesquiterpenoid. It derives from a pentalenene.
SMILES: CCOC(=O)C1=CC=CC=C1N=NC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O
The molecule is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-[2-(ethoxycarbonyl)phenyl]diazenyl substituent. It is an azo compound and a member of dipyrrins.
SMILES: CC(=O)O[C@H]1[C@H]([C@H](OC1(C)C)O)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)OC
The molecule is a monomethoxyflavanone that is (2S)-7-methoxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2, an acetoxy group at position 3 and a hydroxy group at position 5. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, an acetate ester, a member of oxolanes and a secondary alcohol.
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)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O)O)O)O)O)O)O)O)O)O)O)O)O)O
The molecule is a glucotetrose consisting of three alpha-D-glucopyranosyl residues and a beta-D-glucopyransyl residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp and an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
The molecule is a 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(4) steroid.
SMILES: C(C(CO)OP(=O)([O-])[O-])O.[Na+].[Na+]
The molecule is an organic sodium salt that is the disodium salt of glycerol 2-phosphate. It contains a glycerol 2-phosphate(2-).
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)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
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA.
SMILES: C[C@H](CCCC(C)(C)O)[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
The molecule is a 7alpha-hydroxy steroid, a 25-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a human metabolite. It derives from a cholesterol.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)O
The molecule is a fatty acid-taurine conjugate derived from arachidonic acid. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyltaurine(1-).
SMILES: CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
The molecule is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidone, an aryl sulfide and a primary alcohol. It derives from a thymine.
SMILES: CC1=NC=C(C(=C1O)C[NH2+][C@@H](C)C(=O)[O-])COP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-L-alanine.
SMILES: C1=C(C2=C(C(=O)C1=O)NC=C2C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N
The molecule is an L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group. It is a L-tryptophan derivative, a L-cysteine thioether and a member of orthoquinones.
SMILES: C(CCCCC(=O)[O-])CCCC=O
The molecule is the conjugate base of 10-oxocapric acid. It is an aldehydic acid anion and an omega-oxo fatty acid anion. It is a conjugate base of a 10-oxocapric acid.
SMILES: C(=O)(C(Cl)(Cl)Cl)[O-]
The molecule is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid. It derives from an acetate. It is a conjugate base of a trichloroacetic acid.
SMILES: C1=C(C(=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3O)O)O)O)O)CO
The molecule is an anthraquinone pigment obtained from the mould Aspergillus nidulans. It has a role as a metabolite and a biological pigment.
SMILES: CC1=C(C2=C(C(=C1OC)C)O[C@@H](CC2=O)C3=CC=CC=C3)O
The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
SMILES: C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O
The molecule is a gibberellin ester that is the methyl ester of gibberellin A20. It is a gibberellin ester, a lactone, a methyl ester, a tertiary alcohol and an organic heteropentacyclic compound. It derives from a gibberellin A20.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O
The molecule is an icosatrienoic acid having three cis double bonds at positions 8, 11 and 14. It has a role as a nutraceutical, a human metabolite and a fungal metabolite. It is a fatty acid 20:3 and a long-chain fatty acid. It is a conjugate acid of an all-cis-icosa-8,11,14-trienoate.
SMILES: C(CCN)CC(C(=O)O)N
The molecule is a diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a diamino acid and a polar amino acid. It contains a 4-aminobutyl group. It derives from a hexanoic acid. It is a conjugate base of a lysinium(1+). It is a conjugate acid of a lysinate.
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O
The molecule is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols.
SMILES: CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+]
The molecule is an organic sodium salt having tetradecyl sulfate as the counterion. Used in the treatment of small uncomplicated varicose veins of the lower extremities that show simple dilation with competent valves. It has a role as a detergent and a sclerotherapy agent. It contains a tetradecyl sulfate.
SMILES: C(CCCSSCCCCCCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)CCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O)O)O
The molecule is an oligosaccharide derivative consisting of two alpha-D-galacturonosyloxy 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: CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
The molecule is a wax ester obtained by the formal condensation of palmityl alcohol with stearic acid. It is a wax ester and an octadecanoate ester. It derives from a hexadecan-1-ol.
SMILES: COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3N(C2=O)OC)O
The molecule is an organic heterotetracyclic compound that is dibenzo[cd,f]indol-4(5H)-one carrying two methoxy substituents at positions 1 and 5 as well as a hydroxy substituent at position 2. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It is an organic heterotetracyclic compound, an aromatic ether, a gamma-lactam, a phenol and an alkaloid.
SMILES: C1=CC(=CC=C1CCN)OP(=O)(O)O
The molecule is an aryl phosphate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a phospho group. It derives from a tyramine.
SMILES: CC/C=C\\C/C=C\\C[C@@H](/C=C/CCCCCCC(=O)[O-])OO
The molecule is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid. It is a conjugate base of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C
The molecule is a fatty acid ester formed between oleic acid and all-trans-retinol. It derives from an all-trans-retinol and an oleic acid.
SMILES: CCC(C)(C/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
The molecule is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocleomin(1-).
SMILES: C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C
The molecule is a neoxanthin in which all of the double bonds have trans geometry. It has a role as a biological pigment and a plant metabolite.
SMILES: C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)[O-]
The molecule is a pteroate that is the conjugate base of (6S)-5,6,7,8-tetrahydropteroic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6S)-5,6,7,8-tetrahydropteroic acid.
SMILES: CC(C)(C1=CC=CC=C1)O
The molecule is a tertiary alcohol that is isopropanol in which the hydrogen attached to the carbon bearing the hydroxy group has been replaced by a phenyl group. It has a role as a Mycoplasma genitalium metabolite and a human xenobiotic metabolite. It is a tertiary alcohol and a member of benzyl alcohols. It derives from a hydride of a cumene.
SMILES: C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)OP(=O)(O)O)C(=O)O
The molecule is the 1-O-allyl-4-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is an aldooctose phosphate, a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
SMILES: C1=C(N=C2C(=O)NC(=O)N=C2N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)CO
The molecule is the pteridine that is lumazine substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. It derives from a ribitol and a lumazine.
SMILES: CCCCC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]
The molecule is a 14,15-EET(1-) that is the conjugate base of (14S,15R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S,15R)-EET. It is an enantiomer of a (14R,15S)-EET(1-).
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)C
The molecule is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
SMILES: CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4)CN3C2=C1[O-])OC)COC(=O)N)O
The molecule is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin A. It is a conjugate base of a 7-demethylmitomycin A. It is a conjugate acid of a 7-demethylmitomycin A(2-).
SMILES: COCCOC
The molecule is a diether that is the 1,2-dimethyl ether of ethane-1,2-diol. It has a role as a non-polar solvent. It derives from an ethylene glycol.
SMILES: CC(C)(C=O)O
The molecule is a hydroxyaldehyde that is isobutyraldehyde carrying a single hydroxy substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a member of propanals, a hydroxyaldehyde and a tertiary alcohol. It derives from an isobutyraldehyde. It derives from a hydride of an isobutane.
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=C(OC4=CC(=CC(=O)C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O
The molecule is a conjugate base of delphinidin 3-O-rutinoside-7-O-beta-D-glucoside arising from selective deprotonation of the 5-hydroxy group; major species at pH 7.3. It is a conjugate base of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside.
SMILES: C(=O)(C(C(=O)O)(O)O)O
The molecule is this compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. It is a dicarboxylic acid and a 1,1-diol.
SMILES: C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
The molecule is a stilbenoid with a structure of (E)-stilbene substituted at one of the C-4 positions by a nitro group. It has a role as a mutagen.
SMILES: CCN1C[C@@]2(CC[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)OC)OC)OC)COC
The molecule is a diterpene alkaloid with formula C33H47NO9, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a diol and a tertiary amino compound. It derives from a hydride of an aconitane.
SMILES: CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)[O-])OC
The molecule is a phenyl sulfate oxoanion that is the conjugate base of 2-methoxyacetaminophen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 2-methoxyacetaminophen sulfate.
SMILES: C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O
The molecule is a tetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as an antioxidant, an antifungal agent and a plant metabolite. It is a polyphenol, a stilbenoid and a carbopolycyclic compound. It derives from a resveratrol.
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C
The molecule is an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of a lipid II(3-).
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=CC(=O)NC3=O)O)O)NC(=O)C)O
The molecule is dianion of UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose.
SMILES: C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)OC4N(C2)CCO
The molecule is a diterpenoid, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ether, a primary alcohol, a secondary alcohol and an olefinic compound. It has a role as a plant metabolite. It derives from a hydride of an atidane.
SMILES: CC1=CC=C(C=C1)C(=O)C(C)NC
The molecule is an aromatic ketone that is propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes. It has a role as a xenobiotic and an environmental contaminant. It is a member of amphetamines, an aromatic ketone and a secondary amino compound. It derives from a propiophenone.
SMILES: CC1=C2C(=CC3=C(C2=O)C(=CC=C3)O)C[C@H](O1)CC(=O)O
The molecule is a member of the class of naphthopyrans that is 4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid bearing additional methyl, hydroxy and oxo substituents at positions 1, 9 and 10 respectively. It is a polyketide, a naphthopyran, a member of phenols, an aromatic ketone, a cyclic ketone and a monocarboxylic acid.
SMILES: CCCCCCCCCC(=O)NCC(=O)O
The molecule is an N-acylglycine with an acyl group that is decanoyl. It has a role as a metabolite. It is a N-acylglycine, a fatty amide and a secondary carboxamide. It derives from a decanoic acid. It is a conjugate acid of a N-decanoylglycinate.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=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)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O
The molecule is a single-stranded DNA polynucleotide consisting of a repeating sequence of two deoxyguanosine residues and one deoxycytosine residue, with all residues connected by 3'->5' phosphodiester linkages.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N)O
The molecule is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-threonine.
SMILES: CSCCCC[C@@H](C(=O)[O-])NO
The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-dihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxydihomomethioninate. It is a conjugate base of a N-hydroxy-L-dihomomethionine.
SMILES: CC(=O)NC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@@](O1)(C(=O)O)O)O)NC(=O)C)O)O
The molecule is an N-acetylneuraminic acid that is N-acetyl-alpha-neuraminic acid in which the 9-hydroxy group has been replaced by an acetamido group. It has a role as an epitope. It derives from a N-acetylneuraminic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CC1=C[C@@H]2[C@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C
The molecule is a cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4R,4aS,8aR)-configuration. It is a cadinane sesquiterpenoid and a member of octahydronaphthalenes. It is an enantiomer of a (-)-Tau-muurolol.
SMILES: C[C@]12[C@H](CC[C@@H]([C@@]1(C(=O)C3=C(C=C(C=C3O2)CO)O)O)O)O
The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4, 8 and 9a, a hydroxymethyl group at position 6 and a methyl group at position 4a. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a member of xanthones, a member of phenols, a member of benzyl alcohols, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)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)O
The molecule is a disaccharide derivative that is the 2''-O-glucosyl derivative of vitexin. It is a C-glycosyl compound and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-D-glucoside(1-).
SMILES: CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O
The molecule is an amide obtained by formal condensation of the carboxy group of pantothenic acid and the maino group of cysteamine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a thiol and a member of pantetheines.
SMILES: CSCC[C@H](C(=O)O)[NH3+]
The molecule is the D-enantiomer of methioninium. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-methionine. It is an enantiomer of a L-methioninium.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N
The molecule is a beta-amyloid that is a 40 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val.