jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(CCC=C(C)C)CC(=O)O
The molecule is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a plant metabolite and a flavouring agent. It is a monoterpenoid, a medium-chain fatty acid and a monounsaturated fatty acid. It derives from a citronellal.
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)CC(=O)CCCC(=O)[O-])O
The molecule is pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxopimeloyl-CoA.
SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a bridged compound.
SMILES: C[C@@H]1[C@@H](SC2=CC=CC3=C2C1=CN3)C(=O)O
The molecule is a thiinoindole that is 3,5-dihydro-2H-thiino[4,3,2-cd]indole which is substituted at positions 2 and 3 by carboxy and methyl groups, respectively (the 2R,3S diastereoisomer). It has a role as an EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor, an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a monocarboxylic acid, a thiinoindole and an indole alkaloid.
SMILES: C[C@@H]1CC[C@H](CC1=C)C(=C)C
The molecule is an alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively. It derives from a hydride of a p-menthane.
SMILES: CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I
The molecule is a benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position. It has a role as a radioopaque medium. It is a member of benzoic acids and an organoiodine compound.
SMILES: C[C@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C
The molecule is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 7beta-positions. It has a role as a plant metabolite.
SMILES: C[C@@H]1CC[C@@H]2[C@H]([C@H]([C@@H](C=C2C1)O)C)CC[C@H](C[C@H](CC(=O)O)O)O
The molecule is a polyketide obtainbed by allylic hydroxylation of dihydromonacolin L acid at the 3alpha-position. It has a role as an Aspergillus metabolite. It is a carbobicyclic compound, a polyketide and a hydroxy monocarboxylic acid. It derives from a dihydromonacolin L acid. It is a conjugate acid of a 3alpha-hydroxy-3,5-dihydromonacolin L carboxylate.
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=COC=C5)C)OC(=O)C)OC(=O)C6=COC=C6
The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1, benzoyloxy group at position 9 and furoyloxy groups at positions 2 and 6 (the 1beta,9alpha,2beta,6alpha 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 bridged compound, a benzoate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid.
SMILES: C1=CC=C(C=C1)C(CC(=O)[O-])O
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 3-hydroxy-3-phenylpropionic acid. It is a monocarboxylic acid anion and a member of benzyl alcohols. It is a conjugate base of a 3-hydroxy-3-phenylpropionic acid.
SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
The molecule is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene.
SMILES: CC1=CC(=CC(=C1N)S(=O)(=O)O)C(=C2C=CC(=NC3=CC=C(C=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)O
The molecule is an amino sulfonic acid that is 4-[(4-methylenecyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid in which the hydrogens of the methylene group are replaced by 4-amino-3-methyl-5-sulfophenyl and 4-[(4-sulfophenyl)amino]phenyl groups. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is an organosulfonic acid, a ketimine and an amino sulfonic acid. It is a conjugate acid of a NSC 56820(2-).
SMILES: C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(CC(C)C)C(=O)C1(CO1)CO)NC(=O)[C@H](C)C(=O)N)O
The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2R)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is a secondary alcohol, a primary alcohol, an epoxide, a ketone and a dicarboxylic acid diamide.
SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl
The molecule is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the major constituents of Basic fuchsin, together with pararosanilin, magenta II and new fuchsin. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It contains a rosanilin(1+).
SMILES: CC(C(=C)C(=O)[O-])C(=O)[O-]
The molecule is the dicarboxylate anion of 2-methylene-3-methylsuccinic acid; major species at pH 7.3. It is a conjugate base of a 2-methylene-3-methylsuccinic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O[C@H]5[C@H]([C@H](OC([C@@H]5O)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched amino pentasaccharide comprising two fucose, one glucosamine, and two galactose units (one at the reducing end), linked as shown. It has a role as an antigen. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CSCC(=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(methylthio)ribulose 5-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 1-(methylthio)ribulose 5-phosphate.
SMILES: C[C@@H](C(=O)N)N
The molecule is an amino acid amide that is L-alanine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-alanine derivative. It is a conjugate base of a L-alaninamide(1+).
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)C[C@@H](CCCCCCCCCCCCC(=O)O)O)O
The molecule is an (R)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3R)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3R)-hydroxyhexadecanedioyl-CoA(5-).
SMILES: CC1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)C(=O)OC)O
The molecule is a member of the class of xanthones that is 9H-xanthene substituted by a hydroxy group at position 8. a methyl group at position 6, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from the fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, an aromatic ester and a member of phenols.
SMILES: CC(=O)NCCC[C@@H](CC(=O)[O-])[NH3+]
The molecule is a 6-acetamido-3-aminohexanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (3S)-6-acetamido-3-aminohexanoic acid; major species at pH 7.3. It is a tautomer of a (S)-6-acetamido-3-aminohexanoic acid.
SMILES: CN(C)C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
The molecule is a guanosine where the hydrogens of the amine group at C-2 are substituted by methyl groups. It has a role as a human metabolite.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)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)O)O)O
The molecule is a trisaccharide consisting of three alpha-D-glucose units connected via (1->3) linkages. Also known as alpha-nigerotriose. It is an alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-D-Glcp and a glucotriose.
SMILES: CC1=CC(=CC2=C1C=CC(=C2C(=O)O)O)O
The molecule is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthalenediols. It is a conjugate acid of a 2,7-dihydroxy-5-methyl-1-naphthoate.
SMILES: CC(=C)CCOP(=O)(O)OP(=O)(O)O
The molecule is a prenol phosphate comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen, an antioxidant, an antigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an isopentenyl diphosphate(3-).
SMILES: C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\\CNC3=C(C(=O)C3=O)N.Cl
The molecule is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has a role as an anti-ulcer drug and a H2-receptor antagonist. It contains a pibutidine(1+).
SMILES: CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-).
SMILES: C(=C/C(=C(\\C(=O)O)/N)/C(=O)[O-])\\C=O
The molecule is a dicarboxylic acid monoanion that is the conjugate base of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
The molecule is a quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase. It has a role as an antibacterial drug, a DNA synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, a quinolone, a quinolone antibiotic and a fluoroquinolone antibiotic.
SMILES: C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)[O-]
The molecule is a benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group. It is a member of benzoates and an amidobenzoate. It derives from an anthranilate. It is a conjugate base of a N-benzoylanthranilic acid.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-tryptophan. It derives from a L-serine and a L-tryptophan.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is diacylated at the 2- and 3-positions with palmitic acid. It has a role as a bacterial metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=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 saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of tetracosanoyl-CoA. The major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a tetracosanoyl-CoA.
SMILES: CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)C
The molecule is a member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an isopropyl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of guanidines, an aromatic amine, an organochlorine compound, a tertiary amino compound, a member of pyrazines and a monocarboxylic acid amide. It derives from an amiloride.
SMILES: CC1=C[C@H]2[C@@]3(CC[C@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C)(C)C)O)C
The molecule is an enolate anion resulting from the deprotonation of the enol group of andrastin E. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin E.
SMILES: CC[C@@H](C)/C=C(\\C)/C=C\\[C@H]([C@@](C)(C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)COC)C)[C@@H](C)O)[C@@H](C3=CC=C(C=C3)O)OC)C(C)C)O)O
The molecule is a cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines. It has a role as an anti-HIV-1 agent, a marine metabolite and an antineoplastic agent. It is a cyclodepsipeptide, an olefinic compound, a secondary alcohol and a tertiary alcohol.
SMILES: CC(C(CCCCCC(=O)[O-])N)N
The molecule is an amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a nonanoate. It is a conjugate base of a 7,8-diaminononanoic acid.
SMILES: CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(\\C)/CCC=C(C)C)COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C
The molecule is a triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate. It has a role as a human metabolite. It is a conjugate base of a presqualene diphosphate.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-aspartic acid. It derives from a L-tyrosine and a L-aspartic acid.
SMILES: CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3
The molecule is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines and a member of ethanolamines.
SMILES: C1=C[Te]C=C1
The molecule is a five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of tellurophenes.
SMILES: C[C@H]1C[C@@H](OC(=O)[C@H]1C)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C
The molecule is a withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as a coral metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a delta-lactone, an acetate ester, an ergostanoid, a withanolide, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.
SMILES: C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C
The molecule is a physalin with antimalarial and antimycobacterial activities isolated from Physalis angulata. It has a role as an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a physalin, a lactone, an enone, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, an organic heteroheptacyclic compound and a cyclic ether.
SMILES: COC1=C(C=CC(=C1)C=NNC(=O)C2=CC3=C(C=C2)OCO3)OCC4=CC=CC=C4
The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has a role as a formyl peptide receptor agonist. It is a member of benzodioxoles, a monomethoxybenzene, a benzyl ether and a hydrazone.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#35, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#35.
SMILES: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a glycosyl glycoside which is an intermediate in the breakdown of sucrose. The structure is that of sucrose in which the glucosyl 3-hydroxy group has been reduced to a keto group. It is a glycosyl glycoside and a keto-disaccharide.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)OC(=O)/C=C/C7=CC=C(C=C7)O
The molecule is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid and a trans-4-coumaric acid.
SMILES: CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=C4C=C(C=C5)O
The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of a noribogaine.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)OP(=S)(O1)O
The molecule is a nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphorothioate and an organobromine compound. It derives from a tubercidin.
SMILES: C(CCNCC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C[C@@H](C(=O)O)N
The molecule is an L-lysine derivative having a 6-phosphofructosyl group attached to the side-chain amino group. It has a role as an Escherichia coli metabolite. It is a L-lysine derivative, an amino sugar phosphate and a non-proteinogenic L-alpha-amino acid. It derives from a keto-D-fructose. It is a conjugate acid of a fructoselysine 6-phosphate(1-).
SMILES: CCCCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O
The molecule is a leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a leukotriene B4(1-).
SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N
The molecule is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-histidine.
SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]
The molecule is a chlorophenoxyacetate anion obtained by deprotonation of the carboxy group of (2,4,5-trichlorophenoxy)acetic acid. It is a conjugate base of a (2,4,5-trichlorophenoxy)acetic acid.
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C
The molecule is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a mezlocillin(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
The molecule is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues in a linear (1->3), (1->4), (1->4) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp.
SMILES: CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3
The molecule is an aporphine alkaloid that has been isolated from Corydalis and exhibits inhibitory activity against enzymes such as tyrosine 3-monooxygenase and diamine oxidase. It has a role as a plant metabolite, an EC 1.4.3.22 (diamine oxidase) inhibitor and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a member of phenols, an oxacycle, an aromatic ether and an aporphine alkaloid. It derives from an aporphine. It is a conjugate base of a bulbocapnine(1+).
SMILES: CCCCCCCCCC(=O)OCC(C)CC
The molecule is a decanoate ester obtained by the formal condensation of the carboxy group of decanoic acid (capric acid) with the alcoholic hydroxy group of 2-methylbutan-1-ol. It has a role as a metabolite. It derives from a 2-methylbutan-1-ol.
SMILES: C1=CC(=CC=C1CC2=C(C=C3C(=C2O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
The molecule is a flavonol 7-O-beta-D-glucoside that is kaempferol substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has a role as a metabolite and a radical scavenger. It is a monosaccharide derivative and a flavonol 7-O-beta-D-glucoside. It derives from a kaempferol.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O
The molecule is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose.
SMILES: CC(=CCC1=C2C(=C(C=C1OC)OC)[C@@H](C[C@H](O2)C3=CC=CC=C3)O)C
The molecule is a hydroxyflavan that is (2S)-flavan substituted by hydroxy group at position 4, methoxy groups at positions 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.