Record Information Version
1.0 Update Date
1/22/2018 11:54:54 AM
Metabolite ID PAMDB120061
Identification Name:
5-methyl-3-oxo-4-hexenoyl-CoA Description: This compound belongs to the family of Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.
Structure
Synonyms: Not Available Chemical Formula C28 H44 N7 O18 P3 S Average Molecular Weight 891.671 Monoisotopic Molecular Weight 891.167637865 IUPAC Name (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid Traditional Name (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid CAS Registry Number Not Available SMILES CC(C)=CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,21-,22-,23+,27-/m1/s1
InChI Key ZFKZVSUJTDSJEY-SVHODSNWSA-N Chemical Taxonomy Description This compound belongs to the class of chemical entities known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. Kingdom Chemical entities Super Class Organic compounds Class Lipids and lipid-like molecules Sub Class Fatty Acyls Direct Parent 3-oxo-acyl CoAs Alternative Parents Substituents Coenzyme a or derivatives Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Ribonucleoside 3'-phosphate Pentose phosphate Pentose-5-phosphate Beta amino acid or derivatives Glycosyl compound N-glycosyl compound 6-aminopurine Monosaccharide phosphate Organic pyrophosphate Pentose monosaccharide Imidazopyrimidine Purine Monoalkyl phosphate Aminopyrimidine Alkyl phosphate 1,3-dicarbonyl compound Imidolactam Monosaccharide N-acyl-amine N-substituted imidazole Organic phosphoric acid derivative Pyrimidine Fatty amide Phosphoric acid ester Primary aromatic amine Acryloyl-group Tetrahydrofuran Imidazole Alpha,beta-unsaturated ketone Enone Heteroaromatic compound Azole Thiocarboxylic acid ester Carbothioic s-ester Ketone Carboxamide group Secondary carboxylic acid amide Secondary alcohol Amino acid or derivatives Sulfenyl compound Thiocarboxylic acid or derivatives Organoheterocyclic compound Azacycle Oxacycle Carboxylic acid derivative Organic oxygen compound Primary amine Hydrocarbon derivative Carbonyl group Organic nitrogen compound Amine Organosulfur compound Organooxygen compound Organopnictogen compound Organic oxide Organonitrogen compound Alcohol Aromatic heteropolycyclic compound Molecular Framework Aromatic heteropolycyclic compounds External Descriptors Not Available Ontology Status Expected but not Quantified Origin Not Available Biofunction Not Available Application Not Available Cellular locations Not Available Physical Properties State Not Available Experimental Properties Property Value Reference Melting Point Not Available Not Available Boiling Point Not Available Not Available Water Solubility Not Available Not Available LogP Not Available Not Available
Chemical Formula:
C28 H40 N7 O18 P3 S Average Molecular Weight:
887.641 Monoisotopic Molecular
Weight:
891.16766 InChI Key:
ZFKZVSUJTDSJEY-SVHODSNWSA-J InChI: InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,21-,22-,23+,27-/m1/s1 CAS
number:
Not Available IUPAC Name: (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
Traditional IUPAC Name:
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid SMILES: CC(C)=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-]
Chemical Taxonomy
Taxonomy Description This compound belongs to the class of chemical entities known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
Kingdom
Chemical entities Super Class Organic compounds
Class
Lipids and lipid-like molecules Sub Class Fatty Acyls
Direct Parent
3-oxo-acyl CoAs Alternative Parents
Substituents
Coenzyme a or derivatives Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Ribonucleoside 3'-phosphate Pentose phosphate Pentose-5-phosphate Beta amino acid or derivatives Glycosyl compound N-glycosyl compound 6-aminopurine Monosaccharide phosphate Organic pyrophosphate Pentose monosaccharide Imidazopyrimidine Purine Monoalkyl phosphate Aminopyrimidine Alkyl phosphate 1,3-dicarbonyl compound Imidolactam Monosaccharide N-acyl-amine N-substituted imidazole Organic phosphoric acid derivative Pyrimidine Fatty amide Phosphoric acid ester Primary aromatic amine Acryloyl-group Tetrahydrofuran Imidazole Alpha,beta-unsaturated ketone Enone Heteroaromatic compound Azole Thiocarboxylic acid ester Carbothioic s-ester Ketone Carboxamide group Secondary carboxylic acid amide Secondary alcohol Amino acid or derivatives Sulfenyl compound Thiocarboxylic acid or derivatives Organoheterocyclic compound Azacycle Oxacycle Carboxylic acid derivative Organic oxygen compound Primary amine Hydrocarbon derivative Carbonyl group Organic nitrogen compound Amine Organosulfur compound Organooxygen compound Organopnictogen compound Organic oxide Organonitrogen compound Alcohol Aromatic heteropolycyclic compound Molecular Framework
Aromatic heteropolycyclic compounds External Descriptors
Not Available
Physical Properties State:
Not Available Charge: Not Available
Melting point:
Not Available Experimental Properties:
Property Value Reference Melting Point Not Available Not Available Boiling Point Not Available Not Available Water Solubility Not Available Not Available LogP Not Available Not Available
Predicted Properties
Biological Properties Cellular Locations:
Not Available Reactions:
Pathways:
Spectra Spectra:
Not Available
References References:
Magrane M, Consortium U: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [21447597 ] Synthesis Reference:
Not Available Material Safety Data Sheet (MSDS)
Not Available
Links External Links:
This project is supported by
the University of Maryland ,
School of Pharmacy ,
Mass Spectrometry Center , a Waters Center of Excellence. The center is an NIH-investigator funded research and core facility that supports a wide range of cutting-edge metabolomic studies. The Center is supported through a center grant from the University of Maryland and NIH grants to its members. The PAMDB project is affiliated with
The Metabolomics Innovation Centre (TMIC) a leading metabolomics research and service center funded through Genome Alberta, Genome British Columbia and Genome Canada.
