jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=CCC1CC2(C(=O)C3=C(C(C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)OC(C3)C(C)(C)O)CC=C(C)C)C
The molecule is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol and an aromatic ketone.
SMILES: C=CC1=CC=C(C=C1)OS(=O)(=O)O
The molecule is an aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of styrenes. It derives from a 4-hydroxystyrene. It is a conjugate acid of a 4-vinylphenol sulfate(1-).
SMILES: [C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
The molecule is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5. It derives from a myo-inositol.
SMILES: C1[C@H]([C@H]([C@@H](C2(O1)CN[C@H](C(=O)O2)CCC(=O)N)O)O)O
The molecule is a spiroketal and delta-lactone resulting from the formal condensation of the carboxy group of L-glutamine with the anomeric hydroxy group of D-fructose and substitution of the 1-hydroxy group of the fructose by the alpha-amino group of the glutamine. It is found in crown gall tumours induced in chrysanthemums by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a spiroketal, a carboxamide, a delta-lactone, a triol, a secondary amino compound and an amino acid opine. It derives from a L-glutamine and a D-fructopyranose.
SMILES: CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C
The molecule is a quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethoxy substituent at position 6. It has a role as an agrochemical, a herbicide, an UDP-glucuronosyltransferase activator, a neuroprotective agent, a Hsp90 inhibitor, a genotoxin and a food antioxidant. It is a member of quinolines and an aromatic ether.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4NC(=O)C)O)CO)O)NC(=O)C)CO)O)CO)O)O
The molecule is an aminotetrasaccharide consisting of 2-acetamido-beta-D-glucopyranose, beta-D-galactopyranose, 2-acetamido-beta-D-glucopyranose and 2-acetamido-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
SMILES: Cl[Ni]Cl
The molecule is a compound of nickel and chloride in which the ratio of nickel (in the +2 oxidation state) to chloride is 1:2. It has a role as a calcium channel blocker and a hapten.
SMILES: CC(CC(=O)O)(C(=O)O)O
The molecule is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a citramalate(2-).
SMILES: C(=O)C(=O)[O-]
The molecule is the conjugate base of glyoxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glyoxylic acid.
SMILES: C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]
The molecule is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine.
SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
The molecule is a ring assembly that consists of fisetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a fisetinidol and a (+)-catechin.
SMILES: CCCCCCCCCCCC[C@H](C(=O)O)O
The molecule is a 2-hydroxymyristic acid having 2R-configuration. It is a conjugate acid of a (2R)-2-hydroxytetradecanoate. It is an enantiomer of a (2S)-2-hydroxytetradecanoic acid.
SMILES: C[C@@H](COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3.OP(=O)(O)O
The molecule is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (S)-benproperine and phosphoric acid. It contains a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine trihydrogen phosphate.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)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)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)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 double-stranded DNA polynucleotide consisting of a strand of deoxyguanosine residues with a complementary strand of deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxyguanylic acid) and a poly(deoxycytidylic acid).
SMILES: C[C@H]([C@@]12CCC[NH+]3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144373 (and Fig. S10). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-echitovenine. It is an enantiomer of a (+)-echitovenine(1+).
SMILES: CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)C)C=O)O
The molecule is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a diol, an aldehyde, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin.
SMILES: CCCCC[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O
The molecule is an oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid. It has a role as a metabolite. It is an epoxy fatty acid, a leukotriene, an oxylipin, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid. It is a conjugate acid of an eoxin A4(1-).
SMILES: C1=CC2=C(C=C1Br)C(=CN2)CC(C(=O)O)N
The molecule is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is a bromoindole, a bromoamino acid, a tryptophan derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a 5-bromotryptophan zwitterion.
SMILES: COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C(=O)O)O)O)C(=O)O
The molecule is a dicarboxylic acid that is 5,5',6,6'-tetrahydroxy[biphenyl]-3,3'dicarboxylic acid in which one of the hydroxy groups that is meta to a carboxy group has been converted into the corresponding methyl ether. It is a member of hydroxybiphenyls, a carboxybiphenyl, a member of catechols, an aromatic ether and a dicarboxylic acid. It is a conjugate acid of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate.
SMILES: C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O
The molecule is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal repeated intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which five units of the monomer are linked together by four ester bonds. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate.
SMILES: C1=CC(=C(C=C1N)C=O)O
The molecule is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. It is a member of benzaldehydes, a member of phenols, a substituted aniline and a primary amino compound. It derives from a salicylaldehyde.
SMILES: CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=CC=CO6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
The molecule is a sesquiterpene alkaloid that is a macrolide incorporating a substituted pyridine and dihydroagarofuran moieties. Isolated from root barks of Tripterygium hypoglaucum, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a 2-furoate ester, a macrolide, a sesquiterpene alkaloid and a pyridine alkaloid.
SMILES: CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC
The molecule is a phosphatidylcholine 14:0 in which both acyl groups are specified as heptanoyl. It has a role as a detergent. It derives from a heptanoic acid.
SMILES: CCC[NH2+][C@H]1CCC2=C(C1)SC(=[NH+]2)N
The molecule is an ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole. It is a conjugate acid of a pramipexole.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of gamma-linolenoyl-CoA. It has a role as a human metabolite. It is a gamma-linolenoyl bioconjugate and an octadecatrienoyl-CoA(4-). It is a conjugate base of a gamma-linolenoyl-CoA.
SMILES: CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)SC#N)C(=O)O.[Cl-]
The molecule is an organic chloride salt. It has a role as a fluorochrome. It contains a tetramethylrhodamine thiocyanate cation. It derives from a rhodamine 110.
SMILES: C=C(C(=O)[O-])OP(=O)(O)O
The molecule is a monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid. It has a role as a human metabolite and a fundamental metabolite. It derives from an acrylate. It is a conjugate base of a phosphoenolpyruvic acid.
SMILES: C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)C(=O)O
The molecule is a pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a 3-(5-benzyloxyindol-3-yl)pyruvate.
SMILES: C[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 tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a (R)-3-hydroxyacyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxybutanoyl-CoA.
SMILES: C1COCCN1CCCN
The molecule is a member of the class of morpholines that is morpholine substituted by a 3-aminopropyl group a the N atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine.
SMILES: CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CS(=O)(=O)[O-])O
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfonate OH groups of sulfoacetyl-CoA; major species at pH 7.3. It is a conjugate base of a sulfoacetyl-CoA.
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O)O
The molecule is an organic anion that is the conjugate base of genistein, obtained by selective deprotonation of the 7-hydroxy group. It is a conjugate base of a genistein.
SMILES: C1=C(N(C=N1)P(=O)(O)O)C[C@@H](C(=O)O)N
The molecule is a histidine derivative in which L-histidine has been phosphorylated on the pros N atom. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
SMILES: CCCCC/C=C\\C/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,14Z)-icosadienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:5. It derives from an alpha-linolenic acid and an (11Z,14Z)-icosadienoic acid.
SMILES: CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCO)O
The molecule is an acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 5-hydroxypentanoyl-CoA.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]
The molecule is a 2',3'-dideoxyribonucleoside triphosphate oxoanion obtained from 2',3'-dideoxythymidine triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ddTTP.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of 9-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-(octadecanoyloxy)octadecanoic acid.
SMILES: CC1(C2=C(C=CC(=C2)C(=O)O)[N+](=C1/C=C/C=C/C=C/C=C\\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C.[K+].[K+]
The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-3(2-).
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)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
The molecule is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been esterified at position 6 by formal condensation with 4-coumaric acid. Identified in Fig. S21 of PMID:29967287. It is a pentahydroxyflavone, a cinnamate ester, a disaccharide derivative and a glycosyloxyflavone. It derives from a myricetin and a trans-4-coumaric acid. It is a conjugate acid of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-).
SMILES: C(=C\\N)\\C(=O)[O-]
The molecule is the conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3. It is a conjugate base of a (Z)-3-aminoacrylic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@@H]4[C@@H](CC(O[C@@H]4[C@@H](CO)O)(C(=O)O)O)O)[C@H](CO)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O
The molecule is a linear oligosaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino tetrasaccharide.
SMILES: C[C@H](C(=O)OC)O
The molecule is a methyl lactate that has R configuration. It derives from a (R)-lactic acid. It is an enantiomer of a methyl (S)-lactate.
SMILES: CCN(CC)CCOC1=C(C=CC=C1C=O)CC=C
The molecule is a member of the class of benzaldehydes carrying 2-(diethylamino)ethoxy and allyl substituents at positions 2 and 3 respectively. It is a member of benzaldehydes, a tertiary amino compound, an aromatic ether and an olefinic compound.
SMILES: C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C
The molecule is a 3beta-sterol that is methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol carrying an additional 4alpha-methyl substituent. It has a role as a mouse metabolite. It is a 3beta-sterol and a Delta(14) steroid. It derives from a hydride of a 5alpha-ergostane.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)[O-]
The molecule is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic UMP by removal of a proton from the cyclic phosphate group. It has a role as a human metabolite. It is a conjugate base of a 2',3'-cyclic UMP.
SMILES: CC(=CCC1=C2C=C(C=C(C2=C(C3=C1C[C@]([C@@H](C3=O)OC(=O)C)(C/C(=C/C(=O)C)/O)O)O)O)O)C
The molecule is a carbotricyclic compound obtained from the pathogenic fungi Aspergillus fumigatus and Neosartorya fischeri following activation of their polycyclic polyketide prenyltransferase (pcPTase)-containing silent clusters. It exhibits T-cell antiproliferative activity with an IC50 of 3 muM, suggesting a possible physiological role as an immunosuppressive agent. It has a role as an immunosuppressive agent and a fungal metabolite. It is a member of anthracenes, a tertiary alcohol, a cyclic ketone, an acetate ester, a member of phenols, a carbotricyclic compound and a polyketide. It contains a prenyl group.
SMILES: C=CCSC[C@@H](C(=O)O)N
The molecule is an S-hydrocarbyl-L-cysteine that is L-cysteine in which the hydrogen attached to the sulphur is replaced by a prop-2-enyl group. It commonly occurs in garlic and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a tautomer of a S-allylcysteine zwitterion.
SMILES: C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N
The molecule is a triazene derivative that is triazene in which each of the terminal nitrogens is substituted by a 4-carbamimidoylphenyl group. It has a role as an antiparasitic agent and a trypanocidal drug. It is a triazene derivative and a carboxamidine. It is a conjugate base of a diminazene(2+).
SMILES: CC(C)C(C(C[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O)O
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 24. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
SMILES: CNCC1=CNC2=CC=CC=C21
The molecule is an aminoalkylindole that is indole carrying a methylaminomethyl substituent at postion 3. It has a role as a plant metabolite. It is an aminoalkylindole, a secondary amino compound and an indole alkaloid.
SMILES: C1[C@@H]([C@H](OC1O)COP(=O)(O)O)O
The molecule is the furanose form of 2-deoxy-D-ribose 5-phosphate. It derives from a D-ribose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 5-phosphate(2-).
SMILES: COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a secoiridoid glycoside that is [(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species and exhibits antioxidant and anti-allergic properties. It has a role as a plant metabolite, an antioxidant and an anti-allergic agent. It is a methyl ester, a member of pyrans, an enoate ester, a beta-D-glucoside, a monosaccharide derivative, a dicarboxylic acid monoester and a secoiridoid glycoside.
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.O.O.Cl
The molecule is a hydrate that is the dihydrate of amiloride hydrochloride. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride hydrochloride.
SMILES: CCCCC/C=C/CC(/C=C/C=C/C/C=C/CCCC(=O)O)O
The molecule is a HETE that is icosa-5,8,10,14-tetraenoic acid substituted by a hydroxy group at position 12. It is a metabolite of arachidonic acid. It has a role as a human metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid.
SMILES: CC1=CC1
The molecule is a member of the class of cyclopropenes that is cyclopropene in which the hydrogen at position 1 has been replaced by a methyl group. A gas at room temperture and pressure, it is a (synthetic) ethylene perception inhibitor and is used to prolong the life of cut and potted flowers, other ornamental plants, and fruit. It has a role as a plant growth regulator and an agrochemical. It is a member of cyclopropenes and a cycloalkene.
SMILES: [O-]P(=O)([O-])O[O]
The molecule is an inorganic radical anion, a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a (dioxido)hydroxidodioxidophosphate(.1-).
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a tetradecanoic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4
The molecule is a fatty acid ester that is egonol oleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of 1-benzofurans, a member of benzodioxoles and a fatty acid ester. It derives from an egonol oleate. It derives from a hydride of a 1-benzofuran.
SMILES: CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O
The molecule is a member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It is a member of naphthalenes, a sulfonamide, an aromatic ether and a pyrimidone. It derives from a uracil.
SMILES: CCC(C(=O)O)(N)O
The molecule is an alpha-amino acid that is butanoic acid substituted by an amino and a hydroxy group at position 2. It has a role as a metabolite. It derives from a butyric acid.
SMILES: CC1=C(C(=CC=C1)C)N
The molecule is a primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic). It has a role as a carcinogenic agent and a drug metabolite. It is a primary arylamine and a dimethylaniline.
SMILES: C1=CC(=C(C=C1CO)O)C(=O)O
The molecule is a monohydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position. It derives from a salicylic acid.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])[O-])O
The molecule is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxycytidine 5'-diphosphate (dCDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dCDP.