jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1COC1
The molecule is a saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxetanes.
SMILES: CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
The molecule is a glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen is replaced by a p-tolyl group. It has a role as a rat metabolite and a mouse metabolite. It is a conjugate acid of a p-tolyl beta-D-glucuronide(1-).
SMILES: CC[C@](C)([C@H](C(=O)O)O)O
The molecule is a dihydroxy monocarboxylic acid. It derives from a valeric acid. It is a conjugate acid of a (2R,3R)-2,3-dihydroxy-3-methylpentanoate.
SMILES: C1[C@H]([C@@H]([C@@H](C(O1)(COP(=O)([O-])[O-])O)O)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of D-tagatopyranose 1-phosphate; major microspecies at pH 7.3. It is a conjugate base of a D-tagatopyranose 1-phosphate.
SMILES: CC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)([C@H]4C(=O)C[C@](O[C@@]4([C@H]1OC(=O)C)C)(C)C=C)C
The molecule is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy groups at positions 6 and 7, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a beta-D-glucoside, an acetate ester, a cyclic ether, a cyclic ketone, a diterpene glycoside and a labdane diterpenoid.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C(=O)O)/C)/C)/C)C
The molecule is a diterpenoid obtained by formal oxidation of the CH2OH group of (E,E,E)-geranylgeraniol to the corresponding carboxylic acid. It is a diterpenoid, a methyl-branched fatty acid, a trienoic fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E,E,E)-geranylgeraniol. It is a conjugate acid of a (2E,6E,10E)-geranylgeranate.
SMILES: CC1(CC(C(=O)O1)CCl)C
The molecule is a butan-4-olide having a chloromethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an organochlorine compound.
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(=O)O
The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 7-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 7-PAHSA(1-).
SMILES: CCC/C=C/C=C\\CCCCCCCCC=O
The molecule is a polyunsaturated fatty aldehyde that is hexadecadienal in which the two double bonds are located at positions 10 and 12 (the 10Z,12E-geoisomer).
SMILES: C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)[O-])O)/C=[N+](/N5CCN(CC5)C)\\[O-])/C
The molecule is an organic cation obtained that is the conjugate base of 2'-hydroxyrifampicin. is the major structure at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 2'-hydroxyrifampicin.
SMILES: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)N)[C@@H](C(=O)[O-])[NH3+]
The molecule is zwitterionic form of glutathione amide having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a glutathione amide.
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)O)N
The molecule is a tripeptide composed of L-valine, L-asparagine, and L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-valine, a L-asparagine and a L-proline.
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate.
SMILES: CCC(=O)/C=C/C=O
The molecule is the enal that is (E)-hex-2-enal substituted with an oxo group at C-4. It is an enal and an enone.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O
The molecule is a disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-L-fucopyranoside. It is a beta-L-fucoside and a glycosylgalactose. It derives from a D-galactopyranose.
SMILES: C1=CC2=C(C=C1O)NC=C2CC(C(=O)[O-])O
The molecule is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(6-hydroxyindol-3-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(6-hydroxyindol-3-yl)lactic acid.
SMILES: C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)C(=O)O
The molecule is an organophosphate oxoanion that is the major structure at pH 7.3 of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid.
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)OCCCCCC(=O)OC)C)NC=O)C)NC=O)O)O)O)NC=O
The molecule is a glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a trisaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo.
SMILES: CC[C@@H](C)[C@@H]1[C@]2([C@H]3[C@@H](C[C@@](C[C@@H]3[C@@]([C@@]1(C)O)(/C(=C/O)/C2=O)O)(C)O)C)C
The molecule is a carbotricyclic compound that is tricyclo[6.2.2.0(2,7)]dodecan-9-one which is substituted by hydroxy groups at positions 1, 4, and 11; by methyl groups at positions 4, 6, 8, and 11; by a hydroxymethylene group at position 10; and by a (2R)-butan-2-yl group at position 12 (the 1S,2S,4R,6R,7S,8R,10Z,11S,12R stereoisomer). A phytotoxin produced by Pleospora betae, the causal fungus of leaf spot disease on sugar beet. It has a role as a fungal metabolite and a phytotoxin. It is a 3-oxo aldehyde, a bridged compound, a carbotricyclic compound and a tertiary alcohol.
SMILES: C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
The molecule is a doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose.
SMILES: CCCCC/C=C/C(=O)O
The molecule is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has a role as an animal metabolite. It is a medium-chain fatty acid, a monounsaturated fatty acid, a straight-chain fatty acid and an olefinic fatty acid. It is a conjugate acid of a (2E)-oct-2-enoate.
SMILES: CC(/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O
The molecule is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 21-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxydocosahexaenoate, an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 21-HDoHE.
SMILES: C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br
The molecule is an indolyl carbohydrate that is the beta-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively It has a role as a chromogenic compound. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, a beta-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl.
SMILES: C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N
The molecule is a dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has a role as an angiogenesis inhibitor, an antineoplastic agent and an immunomodulator. It is a member of isoindoles, a dicarboximide, a member of piperidones and an aromatic amine.
SMILES: CNC[C@@H](C(=O)O)N
The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a methylamino group. A non-proteinogenic amino acid produced by cyanobacteria, it is a neurotoxin that has been postulated as a possible cause of neurodegenerative disorders of aging such as Alzheimer's disease, amyotrophic lateral sclerosis, and the amyotrophic lateral sclerosis/parkinsonism-dementia complex (ALS-PDC) syndrome of Guam. It has a role as a neurotoxin and a bacterial metabolite. It is a secondary amino compound, a non-proteinogenic L-alpha-amino acid, a L-alanine derivative and a diamino acid.
SMILES: C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@@H]2CO)C3=CC=C(C=C3)O
The molecule is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxymethyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols and a primary alcohol.
SMILES: C1=C([C@H]([C@@H]([C@H]([C@H]1[NH2+][C@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O)CO
The molecule is a secondary ammonium ion resulting from the protonation of the amino group of validoxylamine B; major species at pH 7.3. It is a conjugate base of a validoxylamine B.
SMILES: CC[C@H](C)[C@H]1C(=O)/C(=C(\\C)/[O-])/C(=O)N1
The molecule is an organic anion that is the carbanion obtained by removal of the acidic proton from position 3 of tenuazonic acid; major speies at pH 7.3. It is a conjugate base of a tenuazonic acid.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O)N
The molecule is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-alpha-D-glucoside derivative. It is an aminoglycoside, a primary amino compound and a triamine. It derives from an alpha-D-glucose and a 2-deoxystreptamine. It is a conjugate base of a paromamine(3+).
SMILES: CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2.Cl.Cl
The molecule is an aromatic ether that is (2-phenoxyethyl)benzene which carries a 2-(dipropylamino)ethyl group at position 3 and a methoxy group at position 6. It is a potent and selective sigma1 receptor antagonist. It has a role as an antipsychotic agent and a receptor modulator. It is an aromatic ether, a member of methoxybenzenes, a tertiary amino compound and a hydrochloride.
SMILES: CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and tetradecanoyl respectively. It derives from a tetradecanoic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and 8Z,11Z,14Z-icosa-8,11,14-trienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
SMILES: CC(=CCC1=C(C=CC2=C1OC[C@H](C2=O)C3=C(C(=C(C=C3)O)CC=C(C)C)OC)O)C
The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 2' and prenyl groups at positions 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a hydroxyisoflavanone and a methoxyisoflavanone.
SMILES: CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC.Cl
The molecule is the hydrochloride salt of encainide. A class Ic antiarrhythmic, it was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug. It contains an encainide.
SMILES: CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trans-caffeic acid with ethanol. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is an alkyl caffeate ester and an ethyl ester. It derives from a trans-caffeic acid.
SMILES: COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
The molecule is an N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. It has a role as a hypoglycemic agent, an anti-arrhythmia drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a N-sulfonylurea and a member of monochlorobenzenes.
SMILES: [Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O
The molecule is a hydrate that is the tetrahydrate form of lithium citrate. It is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It has a role as an antidepressant. It contains a lithium citrate (anhydrous).
SMILES: C1=CC=C(C=C1)[C@@H](CC(=O)O)N
The molecule is an optically active form of 3-amino-3-phenylpropanoic acid having R-configuration. It is an enantiomer of a (S)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (R)-3-ammonio-3-phenylpropanoate.
SMILES: CCCCCCCCCCCCCCCCCCCC(=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 icosanoyl. It is a ceramide phosphoethanolamine (34:1) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from an icosanoic acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#26 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#26 and a (3R,14R)-3,14-dihydroxypentadecanoic acid.
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)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O
The molecule is a branched amino trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It has a role as an antigen and an epitope.
SMILES: CC/C=C\\CC(/C=C/C=CCC=C/C=C\\C(CCCCCC(=O)[O-])O)O
The molecule is a docosanoid anion that is the conjugate base of 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid.
SMILES: CS(=O)CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is a thia-glucosinolic acid that is glucoerucin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It is a sulfoxide and a thia-alkylglucosinolic acid. It derives from a glucoerucin. It is a conjugate acid of a glucoraphanin(1-).
SMILES: C1=C(C(=C[C@@H]([C@@H]1O)O)C(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion arising from deprotonation of the carboxy groups of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid.
SMILES: C(C(C(=O)[O-])N)S
The molecule is a sulfur-containing amino-acid anion that is the conjugate base of cysteine, obtained by deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a cysteine and a cysteine zwitterion. It is a conjugate acid of a cysteinate(2-).
SMILES: CC[C@H](C)[C@@H](C(=O)[O-])N(O)O
The molecule is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-isoleucine. It is a N,N-dihydroxy-alpha-amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a N,N-dihydroxy-L-isoleucine.
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC
The molecule is a wax ester resulting from the formal condensation of lauric acid with palmityl alcohol. It is a wax ester and a dodecanoate ester. It derives from a hexadecan-1-ol.
SMILES: CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)[O-].[Na+]
The molecule is a cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side-groups. It has a role as a prodrug and an antibacterial drug. It contains an O-formylcefamandole(1-).
SMILES: C1=CC(=CC(=C1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
The molecule is an andenosine derivative that is futalosine in which the hypoxanthine moiety is replaced by adenine. It is a member of adenosines and a member of benzoic acids. It is a conjugate acid of an aminodeoxyfutalosinate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H](C=C(O6)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O
The molecule is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, alpha-L-idopyranuronosyl, and 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp(1-4)-a-D-GlcNpAc6S It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
SMILES: C1=NC2=C(N1)C(=NC(=N2)N)Cl
The molecule is an organochlorine compound that is 7H-purin-2-amine substituted by a chloro group at position 6. It is a member of 2-aminopurines and an organochlorine compound.
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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O[C@H]8[C@H]([C@H](O[C@H]([C@@H]8O)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)O)O)CO)CO)O)NC(=O)C)O)O)O
The molecule is a branched amino nonasaccharide comprising a linear heptasaccharide chain consisting of N-acetylalpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and beta-D-glucose residues, linked sequentially (2->3), (1->4), (1->3), (1->4), (1->3), and (1->4), with alpha-L-fucosyl residues linked (1->3) to each of the N-acetyl-D-glucosamine residues. It is a member of N-acetylneuraminic acids and an amino nonasaccharide.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
The molecule is a trehalose in which one of the glucose residues has alpha-configuration at the anomeric carbon, while the other has alpha-configuration. It is a trehalose, an alpha-D-glucoside and a beta-D-glucoside.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)C
The molecule is a monomethoxybenzene that is 6-methoxyphenol substituted by a (all-trans)-hexaprenyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite.
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]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](OC([C@H]4O)O)CO)O)CO)O)O)CO)O)O)O)O)O)O
The molecule is a mannotetarose consisting of three alpha-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->2), (1->2) and (1->3) glycosidic bonds.
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)C4=CC=CO4)O
The molecule is an acyl-CoA(4-) that is the tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2-furoyl-CoA.
SMILES: 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)N5C=NC6=C5N=C(NC6=O)N)O.N.N.[Pt+2]
The molecule is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of d(pGpG), coordinated to platinum through the N(7) atoms of both guanine moieties. It contains a 5'-d(pGpG)-3'.
SMILES: C1C(OC2=C(C(=C(C(=C2C1=O)O)C(CCCC(=O)O)/C=C/C3=CC=CC=C3)O)C(/C=C/CCCC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5
The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, a 6-carboxy-1-phenylhex-2-en-1-yl group at position 8 and 6-carboxy-1-phenylhex-2-en-3-yl groups at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
The molecule is a steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 4. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid and a steroid glucosiduronic acid. It derives from a 4-hydroxyestrone. It is a conjugate acid of a 4-hydroxyestrone 4-O-(beta-D-glucuronide)(1-).
SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O
The molecule is a carbamate ester that is cytidine in which the hydrogen at position 5 is replaced by fluorine and in which the amino group attached to position 4 is converted into its N-(penyloxy)carbonyl derivative. Capecitabine is a antineoplastic agent used in the treatment of cancers. It has a role as an antineoplastic agent, a prodrug and an antimetabolite. It is a carbamate ester, an organofluorine compound and a member of cytidines.
SMILES: C(C(CO)O)O
The molecule is a triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has a role as an osmolyte, a solvent, a detergent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alditol and a triol.