jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having an alpha-D-Gal-(1->2)alpha-DGal glycosyl group at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.
SMILES: CCCCP(=O)(O)O
The molecule is a member of the class of phosphonic acids that is phosphonic acid having a butyl group attached to the phosphorous atom.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA. It is a polyunsaturated 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 (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA.
SMILES: C[C@H](C[C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
The molecule is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying an additional amino substituent at position 35. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a tetrol.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)C)(C)C)O
The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy group at position 28 and hydroxy groups at positions 3, 16 and 21 (the 3beta,16alpha,21beta stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
SMILES: CCCCCC/C=C/CCOS(=O)(=O)O
The molecule is a sulfuric ester obtained by the formal condensation of (3E)-dec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3E)-dec-3-en-1-yl sulfate.
SMILES: CC1C(=O)C(=O)C(=C)O1
The molecule is an alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran. It is a member of furans and an alpha-diketone. It is a tautomer of a 4-hydroxy-5-methyl-2-methylenefuran-3-one.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O
The molecule is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl (hexadecanoyl) and linoleoyl respectively. It is a diacylglycerol 34:2 and a 1,3-diglyceride. It derives from a hexadecanoic acid and a linoleic acid.
SMILES: [H+].C1CC2=C([C@@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl
The molecule is an organic cation obtained by protonation of the imidazole group of (R)-eberconazole. It is a conjugate acid of a (R)-eberconazole. It is an enantiomer of a (S)-eberconazole(1+).
SMILES: CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=O)N(C2=O)C)O)O)O)C(=O)O)N)O
The molecule is a member of the class of desferrialbomycins in which the pyrimidone moiety is substituted by an oxo group at position 4. The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta1. It is a conjugate acid of a desferrialbomycin delta1(3-).
SMILES: CC1=CC(=C(C=C1)C)C(=O)[O-]
The molecule is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 5. It derives from a benzoate. It is a conjugate base of a 2,5-dimethylbenzoic acid.
SMILES: CC(=O)NCCS(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid group of acetyltaurine. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a conjugate base of an acetyltaurine.
SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl
The molecule is an organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure. It has a role as a herbicide. It is a member of pyridines and an organochlorine pesticide. It derives from a picolinic acid.
SMILES: CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3
The molecule is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes, an anilide and a monocarboxylic acid amide.
SMILES: CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O
The molecule is a hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H](C(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)N
The molecule is a UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-).
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)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O
The molecule is a thirteen-membered glucosamine oligosaccharide that consists of the linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc to which two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man units are attached at positions 3 and 6 of the mannosyl residue. It has a role as an epitope.
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)CO)O[C@@H]3[C@H](OC([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)NC(=O)C)O)O)O
The molecule is a branched amino tetrasaccharide that consists of the linear trisaccharide alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-D-glucosamine in which an alpha-L-fucosyl residue is attached at position 3 of the glucoamine. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: O.O.[SH-].[SH-].[Fe].[Fe].[Fe].[Fe]
The molecule is a hybrid iron-sulfur-oxygen cluster in which four iron atoms are linked by two sulfur and two oxygen bridging ligands It has a role as a cofactor.
SMILES: C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F
The molecule is an alanine derivative that is L-alanine bearing a 5-fluorouracil-1-yl substituent at position 3. A more potent and selective AMPA receptor agonist (at hGluR1 and hGluR2) than AMPA itself (Ki = 14.7, 25.1, and 1820 nM for hGluR1, hGluR2 and hGluR5 respectively). It has a role as an AMPA receptor agonist. It is an organofluorine compound, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil.
SMILES: CSCCCCC=NO
The molecule is an aliphatic aldoxime resulting from the formal condensation of 5-(methylsulfanyl)pentanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.
SMILES: C1CCC2=CC=CC=C2C1
The molecule is an ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a naphthalene.
SMILES: C1CN(C[C@@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F
The molecule is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (R)-enantiomer of tosufloxacin. It is a conjugate base of a (R)-tosufloxacin(1+). It is an enantiomer of a (S)-tosufloxacin.
SMILES: CCC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O
The molecule is a teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O
The molecule is an N-acylhexadecasphingosine-1-phosphocholine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It is a N-acylhexadecasphingosine-1-phosphocholine and a sphingomyelin 32:1. It derives from a hexadecanoic acid.
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]
The molecule is a hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid. It is a thiamine and a hydrochloride. It contains a thiamine(2+).
SMILES: C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl
The molecule is a hydrate that is the pentahydrate form of spectinomycin hydrochloride. An antibiotic that is active against gram-negative bacteria and used to treat gonorrhea. It has a role as an antimicrobial agent and an antibacterial drug. It is a hydrate and a hydrochloride. It contains a spectinomycin(2+).
SMILES: C1=CC=C2C(=C1)C=CN=N2
The molecule is an azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines. It is a mancude organic heterobicyclic parent, a member of cinnolines, an azaarene and an ortho-fused heteroarene.
SMILES: CCCCC[C@H]1[C@H](O1)/C=C/C(C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 11. It has a role as a rat metabolite. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3N(C1(O2)C)O)/C)/C)C
The molecule is an epoxide resulting from the oxidation of the double bond at the 2-3 position of aurachin C. It is an epoxide, a member of hydroxylamines, an aromatic ketone and an organic heterotricyclic compound. It derives from an aurachin C.
SMILES: C1=CC=C(C=C1)NS(=O)(=O)O
The molecule is a sulfamic acid having a phenyl group attached to nitrogen. It derives from an aniline. It is a conjugate acid of a benzenamine sulfate(1-).
SMILES: CCCCCCCCCC(C)C(C(=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 a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methyldodecanoyl-CoA; major species at pH 7.3. It derives from a 3-methyldodecanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methyldodecanoyl-CoA.
SMILES: CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O
The molecule is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.
SMILES: [O-][Se](=O)(=O)[O-]
The molecule is a divalent inorganic anion obtained by removal of both protons from selenic acid. It has a role as a human metabolite. It is a selenium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogenselenate.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OS(=O)(=O)[O-])OP(=O)([O-])[O-])O)N
The molecule is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an organosulfate oxoanion. It is a conjugate base of a 3'-phospho-5'-adenylyl sulfate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O)O
The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a D-tyrosine.
SMILES: CO/N=C(/C1=NSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]
The molecule is a fourth-generation cephalosporin antibiotic having (4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
The molecule is a pyrimidine ribonucleoside 5'-triphosphate in which the pyrimidine element is 5-methyluracil. It is a conjugate acid of a TTP(4-).
SMILES: CC(=O)ONC1=NC2=C(N1C)C=CC3=C2C=CC=N3
The molecule is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an acetoxyamino group at position 2. The active metabolite of the dietary carcinogen 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine (IQ). It has a role as a rat metabolite, a human xenobiotic metabolite and a carcinogenic agent. It is an imidazoquinoline and a N-acetoxyarylamine.
SMILES: C1CC2=NC1=CC3=CC=C(N3)C=C4CCC(=N4)C=C5C=CC(=C2)N5
The molecule is a tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another. It is a tetrapyrrole fundamental parent and a member of bacteriochlorins.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)COP(=O)([O-])[O-])O)O)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate.
SMILES: CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O
The molecule is a 7-hydroxyflavonol that is kaempferide substituted by a 1,1-dimethylallyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a monomethoxyflavone and a trihydroxyflavone. It derives from a kaempferide.
SMILES: CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C
The molecule is a ketoretinoic glucuronide obtained by the glycosylation of the carboxy group of all-trans-4-oxoretinoic acid with beta-glucuronic acid. It is a ketoretinoic acid glucuronide, a beta-D-glucosiduronic acid and an enone. It derives from an all-trans-4-oxoretinoic acid. It is a conjugate acid of a 1-O-(4-oxoretinoyl)-beta-D-glucuronate.
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1
The molecule is a dipeptide obtained by formal condensation of the carboxy group of pyroglutamic acid with the amino group of valine. It derives from a 5-oxo-L-proline and a L-valine. It is a conjugate base of a pyroglutamylvalinate.
SMILES: O.[O-]S(=O)(=O)[O-].O=[V+2]
The molecule is a hydrate derived from vanadyl sulfate (number of water molecules is not specified). It is a hydrate, a vanadium coordination entity and a metal sulfate. It contains a vanadyl sulfate.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine O-38:0 in which the alkyl and acyl groups (located at positions 1 and 2 respectively) are octadecyl and icosanoyl. It is a phosphatidylcholine O-38:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.
SMILES: CCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O
The molecule is an O-acylcarnitine having 3-hydroxydodecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
SMILES: CC[C@@H](CO)NCCN[C@@H](CC)CO
The molecule is an ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone. It has a role as an antitubercular agent, an environmental contaminant and a xenobiotic. It is a member of ethanolamines and an ethylenediamine derivative.
SMILES: CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)CO)O
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol and a pentacyclic triterpenoid.
SMILES: CCCCCC(=O)/C=C/C=C\\CCCCCCCCCC(=O)[O-]
The molecule is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-EDE. It is an organic molecular entity and an oxo fatty acid anion. It is a conjugate base of a 15-oxoEDE.
SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)OC(=O)C)C)C)C)O)O
The molecule is a cardenolide glycoside that is the 12-acetate of digoxin. It is a cardenolide glycoside and an acetate ester. It derives from a digoxin.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SCCCCCCN)O)OP(=O)(O1)O
The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and a primary amino compound. It derives from a 3',5'-cyclic GMP.
SMILES: COC1=C(C=CC(=C1)/C=C/C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a beta-D-glucoside that is coniferaldehyde in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an enal and a monomethoxybenzene. It derives from a coniferyl aldehyde.
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O
The molecule is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is heneicosanoyl. It is a ceramide phosphoethanolamine (35:1) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from a henicosanoic acid.
SMILES: C1=CC(=CC2=C1C=CN2)OS(=O)(=O)O
The molecule is a member of the class of indoles that is 6-hydroxyindole in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of indoles. It is a conjugate acid of a 6-hydroxyindole sulfate(1-).
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O)O)O)O
The molecule is a linear amino pentasaccharide comprising one fucose, two galactose and two glucosamine residues, one of which is at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CCCCCCCCNS(=O)(=O)O
The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by an octyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an octylsulfamate.
SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC=C2C3=CC(=C(C(=C3)F)F)F
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 3',4',5'-trifluorobiphenyl-2-amine. Used to control a number of cereal fungal pathogens including those belonging to the Ascomycetes, Basidiomycetes and Zygomycetes families. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, a member of biphenyls, a member of pyrazoles, a trifluorobenzene and an anilide fungicide.
SMILES: C[NH2+][C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(COP(=O)([O-])[O-])[NH3+])O)O)O)O)[NH3+]
The molecule is conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate acid of a 7''-O-phosphohygromycin B.
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1
The molecule is a spirostanyl glycoside that is smilagenin attached to a beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a spirostanyl glycoside, a disaccharide derivative, an organic heterohexacyclic compound and an oxaspiro compound. It derives from a (25R)-5beta-spirostan-3beta-ol.
SMILES: C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O
The molecule is a tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the "active transport" process across the intestinal wall. It has a role as a protein synthesis inhibitor, an antiprotozoal drug, an antibacterial drug and an antimicrobial agent. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
SMILES: CC(=O)CCC(=O)CCC(=O)O
The molecule is a dioxo monocarboxylic acid that is caprylic acid with the two oxo groups at the 4- and 7-positions. It has a role as a metabolite. It derives from an octanoic acid.
SMILES: C[S@@](=O)CCCCN=C=S
The molecule is a sulforaphane in which the sulfinyl group has R configuration. Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes. It is an enantiomer of a (S)-sulforaphane.
SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O
The molecule is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at position 9a is replaced by a hydroxy group. It has a role as a mammalian metabolite, a human xenobiotic metabolite and an Aspergillus metabolite. It is an aflatoxin, an aromatic ether, a tertiary alcohol and an aromatic ketone. It derives from an aflatoxin B1.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#9 It derives from an oscr#9. It is a conjugate acid of an oscr#9-CoA(4-).