jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)[O-])NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CC(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion that is the dizwitterionic form of Ile(5)-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It has a role as a human metabolite. It is a tautomer of an Ile(5)-angiotensin II.
SMILES: C(CNC(=S)[S-])NC(=S)[S-]
The molecule is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of ethylenebis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of an ethylenebis(dithiocarbamic acid).
SMILES: C[C@@]12CC[C@H]([C@]([C@H]1CCC(=C)[C@H]2CC3=C(C(=CC(=C3)Br)Br)O)(C)CCC(C(C)(C)Cl)Br)Br
The molecule is a dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 3-bromo-4-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a dibromophenol, an organochlorine compound and a carbobicyclic compound.
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O
The molecule is a galactose phosphate that is 4-nitrophenyl beta-D-galactoside substituted at position 6 by a monophosphate group. It has a role as a chromogenic compound. It is a beta-D-galactoside, a galactose phosphate and a C-nitro compound. It derives from a 4-nitrophenol and a beta-D-galactose 6-phosphate.
SMILES: C([C@@H](C(=O)O)N)C(=O)N
The molecule is an optically active form of asparagine having L-configuration. It has a role as a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a plant metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an asparagine and a L-alpha-amino acid. It is a conjugate base of a L-asparaginium. It is a conjugate acid of a L-asparaginate. It is an enantiomer of a D-asparagine. It is a tautomer of a L-asparagine zwitterion.
SMILES: CC(C)CC(=O)OC(C1=CC=CC=C1)C2=CC(=C(C(=O)N2)C(=O)O)O
The molecule is a carboxylic ester obtained by the formal condensation of the benzylic hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone, a monohydroxypyridine and a monocarboxylic acid.
SMILES: C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C3=CC(=C(C(=O)O3)C=O)OC
The molecule is a solanapyrone, a pyrancarbaldehyde and a member of octahydronaphthalenes. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.
SMILES: CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]
The molecule is a dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an iron coordination entity. It contains an iron(3+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
SMILES: C(=C/O)\\C(=C/C(=O)C(=O)O)\\C(=O)O
The molecule is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position. It is a conjugate acid of a 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
The molecule is an amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-galactosyl residue attached at the 6-position. It is an amino disaccharide and a glucosamine oligosaccharide.
SMILES: C([C@@H](C(=O)O)NC(=O)CN)C(=O)N
The molecule is a dipeptide formed from glycine and L-asparagine residues. It has a role as a metabolite. It is a tautomer of a Gly-Asn zwitterion.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N(C)C)O
The molecule is a sphingoid that is sphingosine in which the two amino hydrogens are replaced by amino groups. It has a role as a metabolite and an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is an aminodiol, a sphingoid and a tertiary amino compound. It derives from a sphingosine.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (13R)-13-hydroxymyristic acid. It is a conjugate acid of an ascr#24(1-).
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)N
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-seryl-L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
SMILES: CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C(C)C)O)CCOP(=O)(O)OP(=O)(O)O
The molecule is the diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group. It has a role as a mouse metabolite. It is a 1,3-thiazolium cation, an aminopyrimidine and a thiamine phosphate.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](COC5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])OC6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate.
SMILES: C(CCCCCCCCCCCC(=O)O)CCCCCCCCCCCO
The molecule is an omega-hydroxy fatty acid that is the 24-hydroxy derivative of tetracosanoic acid. It is an omega-hydroxy fatty acid, a straight-chain fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate base of an omega-hydroxytetracosanoate.
SMILES: C1=CC(=CC=C1C(C(=O)O)N)O
The molecule is a glycine molecule carrying a 4-hydroxyphenyl substituent. It has a role as a bacterial metabolite. It derives from a glycine.
SMILES: C1=CC=C(C(=C1)C(=O)O)C(F)(F)F
The molecule is a benzoic acid carrying a trifluoromethyl substituent at the 2-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
SMILES: CC1(N[C@@H](CS1)C(=O)O)C
The molecule is a thiazolidinemonocarboxylic acid that is 1,3-thiazolidine substituted by geminal methyl groups at position 2 and a carboxy group at position 4 (the 4R stereoisomer). It derives from a hydride of a 1,3-thiazolidine.
SMILES: CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C
The molecule is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
SMILES: CCOC(=O)CCCC(C(=C)C(=O)O)C(=O)O
The molecule is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.
SMILES: CCCC(=O)/C=C/C=C(/C(=O)O)\\O
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is nona-2,4-dienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-nona-2,4-dienoate.
SMILES: C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl
The molecule is an organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent and an antineoplastic agent. It is an organochlorine compound, a one-carbon compound and a 1,1-bis(phosphonic acid). It is a conjugate acid of a clondronate(2-).
SMILES: CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid and a cis-vaccenic acid.
SMILES: C(CC/C=C\\C[C@H](C(/C=C/C(C/C=C\\CCCC(=O)O)O)O)O)CCO
The molecule is an icosanoid that is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid carrying four hydroxy substituents at positions 8, 11, 12 and 20. An intermediary metabolite from the 12(R)-lipoxygenase pathway. It has a role as a human metabolite. It is a long-chain fatty acid, a straight-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4([C@@H]5CC[C@]67[C@H](CC[C@]6(C5=CC[C@H]4C3(C)C)C)[C@](OC7=O)(C)C[C@H](CC(C)C)OC(=O)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC)O)O
The molecule is a pentacyclic triterpenoid, a glycoside and a carbohydrate derivative. It has a role as an antifungal agent. It derives from a hydride of a lanostane.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O
The molecule is a very long-chain omega-3 fatty acid that is tetracosanoic acid having five double bonds located at positions 9, 12, 15, 18 and 21 (the (9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate.
SMILES: CC[C@H](C)[C@H](CC(C)C1CC1C[C@H]([C@@H](CC)C(=O)[O-])O)OC
The molecule is the conjugate base of methoxymycolic acid type-1 (VII). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
SMILES: C/C=C/C=C/C(=O)[O-].[K+]
The molecule is a potassium salt having sorbate as the counterion. It has a role as an antimicrobial food preservative. It contains an (E,E)-sorbate.
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)[O-].[Na+]
The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of gallic acid by a sodium ion. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer, an astringent, a cyclooxygenase 2 inhibitor, a human xenobiotic metabolite and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It contains a gallate.
SMILES: CC1=C2C=CC(=C(C2=CC=C1)C(=O)O)[O-]
The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-hydroxy-5-methyl-1-naphthoic acid.
SMILES: CN(C)C(=O)C1=CC=C[CH-]1.[CH-]1[CH-][CH-][C-]([CH-]1)C(=O)O.[Fe]
The molecule is a ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene. It has a role as an inhibitor. It is a member of ferrocenes and a metallocene. It derives from a hydride of a ferrocene.
SMILES: CC(=CCOC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C
The molecule is a dihydroxyflavanone that is 5,7-dihydroxyflavanone substituted by a prenyloxy group at position 4' (the 2S stereoisomer). Isolated from Selinum vaginatum and Monotes engleri, it exhibits antifungal activity. It has a role as an antifungal agent and a plant metabolite. It is a dihydroxyflavanone, an aromatic ether and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
SMILES: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O
The molecule is an arenesulfonic acid that is benzoic acid substituted by a hydroxy at position C-2 and a sulfo group at C-5. It has a role as a metabolite. It is an arenesulfonic acid, a member of benzoic acids and a member of phenols. It derives from a benzoic acid and a phenol.
SMILES: C[N+](C)(C)C(CCC(=O)[O-])OC(=O)/C=C/CCCCC(=O)O
The molecule is an O-acylcarnitine having (2E)-7-carboxyhept-2-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-).
SMILES: [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Na+].[Na+]
The molecule is the organic sodium salt that is the disodium salt of L-tartaric acid. It has a role as a food emulsifier. It contains a L-tartrate(2-).
SMILES: C/C/1=C/C/C=C(/CC[C@@H]2C[C@H]([C@H](O2)[C@@H](/C=C(\\C)/CC(=O)O)O)OC(=O)C[C@H]1OC(=O)C)\\Cl
The molecule is a 14-membered macrolide isolated from the Serratia liquefaciens and exhibits anti-hyperlipidemic activity. It has a role as a metabolite and an antilipemic drug. It is a macrolide, a hydroxy monocarboxylic acid, a cyclic ether, an acetate ester, a secondary alcohol, an organochlorine compound, an organic heterobicyclic compound and a bridged compound.
SMILES: CCOC(=O)/C=C\\C(=O)OCC
The molecule is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10℃) with boiling point 220℃ at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It has a role as a glutathione depleting agent. It is a maleate ester and an ethyl ester. It derives from an ethanol.
SMILES: C1[C@@H](CN=C1C(=O)[O-])O
The molecule is a 1-pyrrolinecarboxylate that is the conjugate base of (S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 1-pyrrolinecarboxylate. It is a conjugate base of a (S)-4-hydroxy-1-pyrroline-2-carboxylic acid.
SMILES: C(C[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@@H]([C@H](N2)[C@@H](C[NH3+])O)C(=O)[O-])CO)OC(=O)N)O)[NH3+])C[NH3+]
The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin F acid.
SMILES: CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diglyceride with lauroyl and oleoyl as the two acyl groups. It is a 1,2-diglyceride and a dodecanoate ester. It derives from an oleic acid.
SMILES: C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2
The molecule is a sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N
The molecule is a tetrapeptide composed of L-isoleucine, L-leucine and two L-tryptophan units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine and a L-tryptophan.
SMILES: C(=C/C(=O)/C=C/C(=O)O)\\C=C(\\C(=O)[O-])/[O-]
The molecule is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4,7-trienedioic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O
The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-L-fucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-L-Fucp and a N-acetyllactosamine.
SMILES: [C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O
The molecule is a dicarboxylic acid monoanion that is the conjugate base of galactaric acid. It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid monoanion. It is a conjugate base of a galactaric acid. It is a conjugate acid of a galactarate(2-).
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
The molecule is a nucleoside pentaphosphate that is adenosine in which a hexahydrogen pentaphosphate is attached at the 5' position. It is an adenosine 5'-phosphate and a nucleoside pentaphosphate. It is a conjugate acid of an adenosine 5'-pentaphosphate(6-).
SMILES: C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=COC=C3
The molecule is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of furans.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has a role as a human blood serum metabolite.
SMILES: CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC
The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of ent-diltiazem. The major species at pH 7.3. It has a role as a potassium channel blocker. It is a conjugate acid of an ent-diltiazem. It is an enantiomer of a diltiazem(1+).
SMILES: CCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
The molecule is a sphingoid that is the C14-analogue of phytosphingosine. It is a sphingoid, an amino alcohol and a triol. It is a conjugate base of a tetradecaphytosphingosine(1+).
SMILES: CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)OC
The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, a member of phenols and an aromatic ether.
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](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O
The molecule is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
SMILES: C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)C=C
The molecule is a tetracyclic hapalindole that is hapalindole U in which the carbon bearing the vinyl group has S configuration instead of R. It is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.
SMILES: CC(=C)C(CCCC(=O)O)CC(=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 an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-isopropenylpimelic acid. It derives from a coenzyme A.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O
The molecule is a branched amino trisaccharide comprised of two N-acetyl-beta-D-glucosamine residues linked (1->4) and (1->6) to N-acetyl-alpha-D-galactosamine. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O
The molecule is a disaccharide phosphate consisting of 6-O-phosphono-alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-Manp-(1->2)-D-Manp and an alpha-D-mannose 6-phosphate.
SMILES: C(C(F)(F)F)(C(F)(F)F)O
The molecule is an organofluorine compound formed by substitution of all the methyl protons in propan-2-ol by fluorine. It is a metabolite of inhalation anesthetic sevoflurane. It has a role as a drug metabolite. It is an organofluorine compound and a secondary alcohol. It derives from a propan-2-ol.
SMILES: CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)C
The molecule is a dihydropyridine that is 2,4,6-trimethyl-1,4-dihydropyridine substituted by ethoxycarbonyl groups at positions 3 and 5. It has a role as a hepatic steatosis inducing agent. It is a dihydropyridine and an ethyl ester.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxohexacosanoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a 3-oxohexacosanoyl-CoA.