jablonkagroup/chebi_20 huggingface dataset:
SMILES: CS(=O)[O-]
The molecule is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid moiety of methanesulfinic acid. It is a conjugate base of a methanesulfinic acid.
SMILES: CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
The molecule is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine.
SMILES: C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O
The molecule is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3'. It has a role as a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
SMILES: CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2
The molecule is a substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It is a substituted aniline, a tertiary amino compound and an organobromine compound. It is a conjugate base of a bromhexine(1+).
SMILES: C1=CC(=C(C=C1CC=O)[N+](=O)[O-])O
The molecule is a C-nitro compound that is phenylacetaldehyde substituted at positions 3 and 4 by nitro and hydroxy groups respectively. It is a member of phenylacetaldehydes and a member of 2-nitrophenols. It is a conjugate acid of a 4-hydroxy-3-nitrophenylacetaldehyde(1-).
SMILES: CCCCCC=O
The molecule is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane.
SMILES: COC1CN(C1)C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N
The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-methoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
SMILES: CC(CCCCCCCCCCCC(=O)[O-])O
The molecule is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 13-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 13-hydroxytetradecanoic acid.
SMILES: C([C@@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O
The molecule is the 5-O-phospho derivative of L-xylulose. It has a role as an Escherichia coli metabolite. It derives from a L-xylulose. It is a conjugate acid of a L-xylulose 5-phosphate(2-). It is an enantiomer of a D-xylulose 5-phosphate.
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])O
The molecule is a monocarboxylic acid anion that is the conjugate base of salicyluric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric acid.
SMILES: CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O
The molecule is an icosanoid anion that is the conjugate base of 5(S),11(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),11(R)-DiHETE.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)OP(=O)(O)O)O
The molecule is an aldooctose phosphate that is the 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
SMILES: C1=CC(=C2C(=C1)NC3=C(C=CC=C3N2)C(=O)O)C(=O)O
The molecule is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1,6-dicarboxylate.
SMILES: O=[Si]=O
The molecule is a silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens.
SMILES: C1=CC=C(C=C1)/C(=C\\C=C\\C(=O)C(=O)O)/[O-]
The molecule is the 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a conjugate base of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a tautomer of a 2,6-dioxo-6-phenylhexa-3-enoate(1-).
SMILES: C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a 3beta-hydroxycholest-5-en-26-oic acid in which the stereocentre at position 25 has R-configuration. It derives from a (25R)-3beta-hydroxycholest-5-en-26-al. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-26-oate.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C/C(=N\\OCC(=O)O)/C4=C3C=CC(=C4)O
The molecule is an oxime O-ether that is a derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position. It has a role as an epitope. It derives from a 17beta-estradiol.
SMILES: CC1=C2C=C(C=C(C2=CC=C1)C(=O)O)OC
The molecule is a naphthoic acid that is 1-naphthoic acid carrying additional methoxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and an aromatic ether. It is a conjugate acid of a 3-methoxy-5-methyl-1-naphthoate.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC(CO)O
The molecule is a 1-monoglyceride resulting from the formal condensation of the carboxy group of 1-all-cis-docosa-4,7,10,13,16,19-hexaenoic acid with one of the primary hydroxy groups of glycerol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]2[C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
The molecule is a disaccharide consisting of a beta-D-galactopyranose residue and a beta-D-galactofuranose residue joined in sequence by a (1->6) glycosidic bond. It is a galactooligosaccharide and a glycosylgalactose.
SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
The molecule is a menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration. It has a role as a bone density conservation agent and a human metabolite.
SMILES: CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O
The molecule is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has a role as a schistosomicide drug, an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a prodrug, an adjuvant and a mutagen.
SMILES: CC1=C[C@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C
The molecule is an organic heteropentacyclic compound isolated from Sorocea muriculata and has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, a member of 1-benzofurans, a member of chromenes and a member of phenols.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)OS(=O)(=O)O
The molecule is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a sulfoxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a monocarboxylic acid, a pentacyclic triterpenoid and a sulfuric ester. It derives from a hydride of an oleanane.
SMILES: C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O
The molecule is an arabinono-1,4-lactone. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a D-arabinonic acid. It is an enantiomer of a L-arabinono-1,4-lactone.
SMILES: CCCC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC
The molecule is a hydroxycoumarin that is coumarin substituted by a hydroxy group at position 7, a propyl group at position 4 and a 4-methoxyphenyl group at position 3. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.
SMILES: CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C
The molecule is an organic heterotetracyclic that is 1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthene-8,11-dione substituted by a 2-hydroxypropan-2-yl group at position 3, hydroxy group at position 12, methyl groups at positions 6a and 12b and a 3-(acetyloxy)-4-methylhexan-2-yl moiety at position 9. Isolated from the fermentation broth of Stachybotrys bisbyi SANK 17777, it acts as an inhibitor of acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterotetracyclic compound, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of p-quinones.
SMILES: COC1=NC=CC(=N1)N
The molecule is pyrimidine substituted with a methoxy group at position C-2 and an amine group at C-4. It has a role as a metabolite. It is an aminopyrimidine, an aromatic ether and a methylcytosine. It derives from a cytosine.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCO
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 specified as hexadecyl and 4-hydroxybutyl respectively. It derives from a 5-hydroxypentanoic acid and a hexadecan-1-ol.
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](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O)O
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp.
SMILES: CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1
The molecule is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a hydride of a 1,2,3-benzotriazine.
SMILES: C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)[O-]
The molecule is a monocarboxylic acid anion obtained by deprotonation of the carboxy and oxime OH groups of nocardicin E. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent. It is a conjugate base of a nocardicin E(1-).
SMILES: C1=CC=C(C(=C1)C(=O)/C=C\\C=C(/C(=O)O)\\O)[O-]
The molecule is a 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is a conjugate acid of a 2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-).
SMILES: C1=CC(=O)OC1C(C(=O)O)Cl
The molecule is a 5-oxo-2-furylacetic acid that is muconolactone substituted at position 5 by a chloro group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo-2-furylacetic acid and a chlorocarboxylic acid. It derives from a 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of a 5-chloromuconolactone(1-).
SMILES: C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
The molecule is a bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and (p-sulfophenyl)azo groups, respectively. The trisodium salt is the histological dye 'naphthalene blue black CS'. It has a role as a fluorochrome and a histological dye. It is a C-nitro compound, an aminonaphthalenesulfonic acid, a bis(azo) compound, a member of naphthols and a member of azobenzenes. It is a conjugate acid of a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.
SMILES: C1[C@@H](OP(=O)(OP(=O)(O1)O)O)C(=O)O
The molecule is a bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate base of a cyclic 2,3-bisphospho-D-glycerate(3-).
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]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)C(=O)C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)(C)C)C)CO)O)O)O)O)O
The molecule is a triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a cyclic ether, a cyclic terpene ketone and a tetrasaccharide derivative. It derives from a hydride of an oleanane.
SMILES: CN/C(=N\\[N+](=O)[O-])/NCC1=CN=C(S1)Cl
The molecule is a clothiadin that has E configuration at the C=N bond of the nitroguanidine moiety. It has a role as a neonicotinoid insectide.
SMILES: C([C@H](C(=O)[O-])O)S(=O)(=O)[O-]
The molecule is an optically active form of (S)-3-sulfonatolactate having (S)-configuration. It has a role as a human metabolite. It is a conjugate base of a (S)-3-sulfolactic acid.
SMILES: COC1=C(C=C2C3CC4=CC(=C(C=C4C([NH2+]3)CC2=C1)OC)OC)OC
The molecule is an organic cation obtained by protonation of the amino function of pavine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pavine.
SMILES: C(CS)C(C(=O)O)N
The molecule is a sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain. It has a role as a fundamental metabolite. It is a sulfur-containing amino acid, a member of homocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a homocysteinate. It is a tautomer of a homocysteine zwitterion.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O
The molecule is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of adenine 5'-monophosphate. It is a member of ureas, a nucleotide-amino acid and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
SMILES: CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
The molecule is a dolichyl diphosphooligosaccharide compound consisting of a branched pentasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
SMILES: C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O[C@@H](C)[C@H](C3=CC(=C(C=C3)O)OC)O)OC
The molecule is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.
SMILES: C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC(C)C)N
The molecule is a tripeptide composed of L-leucine, L-alanine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a glycine.
SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N.C(CO)NCCO
The molecule is an organoammonium salt obtained by combining equimolar amounts of sulfisoxazole and diethanolamine. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It contains a sulfisoxazole.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#37, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#37.
SMILES: CC[C@H](C)[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N
The molecule is an L-isoleucine derivative that is the ester obtained by formal condensation of the carboxy group of L-isoleucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-isoleucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
SMILES: CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C
The molecule is a phorbol ester that consists of 12-deoxyphorbol esterified at position 13 by deca-3,5-dienoic acid (the 3E,5E stereoisomer). It is obtained from the leaves and stems of Excoecaria agallocha and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a phorbol ester, a primary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O.CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)O
The molecule is a triple-stranded DNA polynucleotide consisting of two strands of thymidine and residues, with a complementary strand of deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxythymidylic acid) and a poly(deoxyadenylic acid).
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC
The molecule is a dipalmitoyl phosphatidylglycerol in which the stereocentre of the acylated glycerol portion has R-configuration. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-).
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)CO)O)O
The molecule is an amino trisaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and 6-sulfated N-acetyl-beta-D-gluosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, an amino trisaccharide and an oligosaccharide sulfate.
SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC
The molecule is a sulfonamide, a member of pyrimidines and a primary alcohol. It has a role as an antihypertensive agent and an endothelin receptor antagonist.
SMILES: CC(C)CCCCCCCCCCCCCCO
The molecule is a long-chain fatty alcohol that is hexadecan-1-ol bearing a methyl substituent at position 15. It is a long-chain primary fatty alcohol and a fatty alcohol 17:0.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a human metabolite and a mouse metabolite. It derives from a hexacosanoic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
The molecule is a fatty acid-taurine conjugate derived from hexadecanoic acid. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyltaurine(1-).
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCN)O)O)O
The molecule is a glycoside that is alpha-L-rhamnose in which the hydrogen of the anomeric hydroxy group is replaced by a 5-aminopentyl group. It is a glycoside and a monosaccharide derivative.
SMILES: C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)COP(=O)(O)O)O
The molecule is a member of muramic acids. It has a role as an Escherichia coli metabolite. It derives from a N-acetylmuramic acid. It is a conjugate acid of a N-acetylmuramate 6-phosphate.
SMILES: C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
The molecule is a purine ribonucleoside 5'-triphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. It derives from an ATP.
SMILES: CCCC1=NC=CC(=C1)C(=O)[C@H]2C=CN(C=C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O
The molecule is a nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. It derives from a NADH.
SMILES: C(CCCCCCCCCCC(=O)[O-])CCCCCCCCCCO
The molecule is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 22-hydroxydocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 22-hydroxydocosanoic acid.
SMILES: CCCCCCCCCCCCCC(CC(=O)O)O
The molecule is a long-chain fatty acid that is the 3-hydroxy derivative of palmitic acid. It is a long-chain fatty acid, a 3-hydroxy fatty acid and a hydroxypalmitic acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 3-hydroxypalmitate.
SMILES: C1=CC=NC(=C1)C(=O)[O-]
The molecule is a pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid. It is a conjugate base of a picolinic acid.
SMILES: C1=C(C(=NC(=O)C1=O)Cl)O
The molecule is a monochloropyridine that is 2,5-dioxo-2,5-dihydropyridine which is substituted at positions 3 and 6 by a hydroxy group and a chlorine, respectively. It is an enol, a monohydroxypyridine, a monochloropyridine and a pyridone. It is a conjugate acid of a 6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate.
SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide.
SMILES: CCCC/C=C\\C/C=C\\CCCCCCCC(=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-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-heptadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-heptadecadienoyl-CoA.
SMILES: C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2
The molecule is a sesquiterpene lactone that is the C-8 epimer of helenalin. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a secondary alcohol and a sesquiterpene lactone.