jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
The molecule is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-6 of the chromene ring. Isolated from Thuja orientalis and Rhus succedanea it exhibits antioxidant, cytotoxic and anti-hepatitis B activity. It has a role as an antioxidant, an antineoplastic agent, an anti-HBV agent and a metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.
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]([C@@H](O[C@@H]([C@H]3O)COS(=O)(=O)O)O)NC(=O)C)CO)O)O)O)O)O
The molecule is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->3) to a 6-sulfated N-acetyl-beta-D-glucosamine residue. It is an amino trisaccharide and an oligosaccharide sulfate.
SMILES: CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24
The molecule is a member of thioxanthenes and a member of piperidines. It has a role as an antiparkinson drug, a muscarinic antagonist and a histamine antagonist.
SMILES: CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a lavandulyl group at position 8 and a methoxy group at position 5. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)CO)O)O
The molecule is a steroid glucosiduronic acid that consists of 17alpha-estradiol having beta-glucuronyl and alpha-N-acetylglucosaminyl residues attached via glycosidic linkages at positions 3 and 17 respectively. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate.
SMILES: C1CCNC(=O)C(C1)N
The molecule is an amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. It is a member of caprolactams and an amino acid amide. It derives from an epsilon-caprolactam.
SMILES: C/C/1=C\\CC(=O)/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)/C
The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a cyclic terpene ketone.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O
The molecule is an O-acylcarnitine having 3-hydroxyarachidonoyl 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: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
The molecule is a derivative of beta-D-glucuronic acid in which a methyl group is present at the anomeric position. It derives from a beta-D-glucuronic acid.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)[O-])NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC(=O)N)[NH3+]
The molecule is a peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-13. It is the major species at pH 7.3. It is a conjugate acid of an apelin-13.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC/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
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA.
SMILES: C1(=C(NC(=C(C1=O)Cl)F)F)Cl
The molecule is a hydroxyyridine that is 4-hydroxypyridine which is substituted by fluorines at positions 2 and 6, and by chlorines at positions 3 and 5. An obsolete herbicide, formerly used to control selective broad-leaved and grass weeds in crops such as potatoes. It has a role as an EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor, a herbicide and an agrochemical. It is a hydroxypyridine, an organochlorine compound and an organofluorine compound.
SMILES: C[C@@]12CC[C@@H](C[C@@H]1O)C(O2)(C)C
The molecule is a cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration).
SMILES: CCN(CC)CCSP(=O)(C)OCC(C)C
The molecule is a organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic thiophosphate and a tertiary amino compound.
SMILES: CS(=O)CCCCCCCCC(C(=O)O)N
The molecule is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of hexahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfoxide and a sulfur-containing amino acid. It derives from a hexahomomethionine.
SMILES: CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)O
The molecule is an oxooctadecadienoic acid that consists of 10E,12E-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone.
SMILES: CC(=CCC1=C(C(=O)C(=O)C(=C1O)C2=C(NC3=CC=CC=C32)C(C)(C)C=C)C4=CNC5=CC=CC=C54)C
The molecule is a bisindole alkaloid that is quinone bearing a hydroxy substituent at position 2, a 3,3-dimethylallyl group at position 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2. It has a role as an antineoplastic agent. It is a bisindole alkaloid and a member of monohydroxy-1,4-benzoquinones.
SMILES: [H+].C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
The molecule is an organic cation obtained by protonation of the imidazole group of (R)-fenticonazole. It is a conjugate acid of a (R)-fenticonazole. It is an enantiomer of a (S)-fenticonazole(1+).
SMILES: C(C(CS)S)O
The molecule is a dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury. It has a role as a chelator. It is a dithiol and a primary alcohol.
SMILES: C1CSS[C@@H]1CCCCC(=O)[O-]
The molecule is a lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a (R)-lipoic acid.
SMILES: C1=CC(=C(C=C1C(=O)O)N)[O-]
The molecule is the conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3. It is a monohydroxybenzoate and an aromatic amino-acid anion. It is a conjugate base of a 3-amino-4-hydroxybenzoic acid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-]
The molecule is a steroid sulfate oxoanion that is the conjugate base of 17alpha-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 17alpha-ethynylestradiol 3-sulfate.
SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O.[Na+].[Na+]
The molecule is an organic sodium salt resulting from the formal condensation of Amido Black 10B (acid form) with two equivalents of sodium hydroxide. It has a role as a histological dye. It contains a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate.
SMILES: C(C(=O)COP(=O)(O)O)N
The molecule is a oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group. It is a conjugate acid of a 3-ammonio-2-oxopropyl phosphate(1-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)CC(=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 bkos#9. It derives from a bkos#9. It is a conjugate acid of a bkos#9-CoA(4-).
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O
The molecule is a linear pentasaccharide consisting of a beta-D-galactose residue, three L-glycero-alpha-D-manno-heptose residues and (at the reducing end) a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) residue linked sequentially (1->2), (1->2), (1->3) and (1->5); the structure is that of the pentasaccharide epitope from Haemophilus influenzae MAHI 4. It has a role as an epitope.
SMILES: CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO.[Cl-].[Cl-]
The molecule is the dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone. It has a role as an antitubercular agent. It contains an ethambutol.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[NH3+])NC(=O)CCCCC)O
The molecule is an N-acylsphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexanoyl. It is a tautomer of a N-hexanoylsphingosine-1-phosphoethanolamine.
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)OC)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 consists of isorhamnetin substituted by a alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl)-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite. It is a glycosyloxyflavone, a cinnamate ester, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isorhamnetin and a trans-4-coumaric acid.
SMILES: COC(=O)[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O
The molecule is a carbohydrate acid ester resulting from the formal condensation of the carboxy group of D-glucuronic acid with methanol. It is a methyl ester and a carbohydrate acid ester.
SMILES: CNC(=O)NC
The molecule is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O
The molecule is the monoprotonated form of quinine, the predominant species at pH7.3. It has a role as an antimalarial and a muscle relaxant. It is a cinchona alkaloid and an organic cation. It is a conjugate acid of a quinine. It derives from a hydride of an (8S)-cinchonan.
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C
The molecule is a tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions. It has a role as a metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a tertiary alcohol. It derives from a hydride of a dammarane.
SMILES: CCCCCCCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])O)[C@@H](C=O)O)O)O
The molecule is a carbohydrate acid anion obtained by deprotonation of the carboxy group of (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid; major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid.
SMILES: C(CCC(=O)O)CC=O
The molecule is a medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a medium-chain fatty acid, a straight-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-oxohexanoate.
SMILES: C1C=CC(=O)C(O1)(CO)O
The molecule is a metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis). It has a role as an algal metabolite.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)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)NC(=O)C
The molecule is an amino trisaccharide consisting of beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
SMILES: CC(=C)C(=O)OC
The molecule is an enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. It has a role as an allergen and a polymerisation monomer. It is an enoate ester and a methyl ester. It derives from a methacrylic acid.
SMILES: CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C
The molecule is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and butanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a butyrate ester.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
The molecule is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamic acid. It is a N-acyl-L-glutamic acid and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutamate(2-).
SMILES: C[C@H]1[C@@H]([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)N
The molecule is a UDP-amino sugar having 4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine as the amino sugar component. It derives from a beta-L-altrose. It is a conjugate acid of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-).
SMILES: C1CN[C@H](CN1)C(=O)N
The molecule is a piperazine-2-carboxamide having (R)-configuration. It is a conjugate base of a (R)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (S)-piperazine-2-carboxamide.
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O
The molecule is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen.
SMILES: C1=CC=C(C=C1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-[(2-phenylethyl)carbamothioyl]glutathione; major species at pH 7.3. It is a conjugate base of a S-[(2-phenylethyl)carbamothioyl]glutathione.
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO
The molecule is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-hydroxymethyl substituents. It has a role as a metabolite, an antiviral agent, an analgesic, an anti-inflammatory agent and an antineoplastic agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane.
SMILES: CC(C)N1C(=O)CC2=C1C=CC(=C2)NC3=NC=C(C(=N3)NCC4=CC(=CC=C4)S(=O)(=O)C)C(F)(F)F
The molecule is a member of the class of pyrimidines that is pyrimidine which has been substituted at positions 2, 4, and 5 by (1-isopropyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino, [3-(methylsulfonyl)benzyl]amino, and trifluoromethyl groups, respectively. It is a sulfone, a secondary amino compound, a member of pyrimidines, a member of oxindoles and a member of (trifluoromethyl)benzenes.
SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCC=C2C)C
The molecule is a diterpenyl phosphate that is the O-diphospho derivative of (-)-kolavenol It has a role as a plant metabolite. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (-)-kolavenyl diphosphate(3-). It is an enantiomer of a (+)-kolavenyl diphosphate.
SMILES: C=CC[NH+]1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O
The molecule is an organic cation obtained by protonation of the tertiary amino function of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol.
SMILES: CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)[C@H](CC(C)C)O)OC)C(=O)OC2
The molecule is a dibenzodioxocine that is 5H,7H-dibenzo[b,g][1,5]dioxocin-5-one substituted by a hydroxy group at position 11, a (1S)-1-hydroxy-3-methylbutyl group at position 3 and a methoxy and a methyl group at positions 4 and 9 respectively. It is isolated from the culture broth of Penicillium asperosporum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is a member of phenols, an aromatic ether, a lactone, a secondary alcohol and a dibenzodioxocine.
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]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC=O)O)C)C)C)C)O)O
The molecule is a cardenolide glycoside that is gitoxin in which the 16beta-hydroxy group has been formylated. It has a role as a metabolite. It derives from a gitoxin.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)COC(=O)CCCCCCCC[C@H](C)CCCCCCCC
The molecule is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are (10R)-10-methyloctadecanoyl and palmitoyl (hexadecanoyl) respectively. It has a role as an antigen.
SMILES: C([C@H](C(=O)[O-])OP(=O)([O-])[O-])O
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 2-phospho-D-glyceric acid; 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 a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-phospho-D-glyceric acid.
SMILES: C1=C(C=C(C(=C1O)[O-])O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O
The molecule is an organic anion obtained by deprotonation of the malonyl carboxy as well as the 5- and 7-hydroxy groups of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-).
SMILES: CC1=NNC(=O)NC1=O
The molecule is a nucleobase analogue that is thymine in which the CH group at position 6 is replaced by nitrogen. It has a role as a Mycoplasma genitalium metabolite and an EC 2.6.1.40 [(R)-3-amino-2-methylpropionate--pyruvate transaminase] inhibitor. It is a cyclic ketone, a member of 1,2,4-triazines and a nucleobase analogue.
SMILES: CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(C)(C)O
The molecule is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-4 and C-5. It has a role as a volatile oil component.
SMILES: CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]
The molecule is an organic sodium salt that is the monosodium salt of tolmetin. Used in the form of its dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a tolmetin(1-).
SMILES: C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=N1)N)N
The molecule is a 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ribitol phosphate. It is a conjugate acid of a 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O
The molecule is a 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders. It is a (2S)-2-hydroxy monocarboxylic acid, a long-chain fatty acid, an isoprenoid and a 2-hydroxy fatty acid. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a (2S)-2-hydroxyphytanate.
SMILES: C[C@@H]1CC(=O)C2=C1[C@@H]([C@]3(CC[C@@]2(OO3)C)C(C)C)O
The molecule is a sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7S,8S stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of azulenes, an enone, an organic peroxide, a secondary alcohol and a sesquiterpenoid.
SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
The molecule is a phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl respectively. It has a role as an epitope.
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
The molecule is a diterpene that is 3-methylidenehexadec-1-ene substituted at positions 7, 11 and 15 by a methyl group. It has a role as an anti-inflammatory agent, an antimicrobial agent, a plant metabolite and an algal metabolite. It is an alkene and a diterpene.
SMILES: C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)OP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion that is the trianion formed from L-ascorbic acid 6-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; principal species at pH 7.3. It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a L-ascorbic acid 6-phosphate.