Record Information Version
1.0 Update Date
1/22/2018 12:54:54 PM
Metabolite ID PAMDB120581
Identification Name:
3-hydroxy-5-methylhex-4-enoyl-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 H46 N7 O18 P3 S Average Molecular Weight 893.687 Monoisotopic Molecular Weight 893.183287929 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-N-[2-({2-[(3-hydroxy-5-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic 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-N-[2-({2-[(3-hydroxy-5-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic 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/C28H46N7O18P3S/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/h9,13-14,16-17,21-23,27,36,39-40H,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)/t16?,17-,21-,22-,23+,27-/m1/s1
InChI Key OLZYNLSKRKFUJC-FPVIQYCMSA-N Chemical Taxonomy Description This compound belongs to the class of chemical entities known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. Kingdom Chemical entities Super Class Organic compounds Class Lipids and lipid-like molecules Sub Class Fatty Acyls Direct Parent 3-hydroxyacyl 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 Imidolactam Alkyl phosphate Fatty amide Monosaccharide N-acyl-amine N-substituted imidazole Organic phosphoric acid derivative Phosphoric acid ester Primary aromatic amine Pyrimidine Heteroaromatic compound Tetrahydrofuran Azole Imidazole Amino acid or derivatives Secondary carboxylic acid amide Secondary alcohol Carboxamide group Thiocarboxylic acid ester Carbothioic s-ester Organoheterocyclic compound Azacycle Oxacycle Thiocarboxylic acid or derivatives Carboxylic acid derivative Sulfenyl compound Hydrocarbon derivative Organopnictogen compound Organic oxygen compound Organic oxide Organic nitrogen compound Primary amine Carbonyl group Alcohol Amine Organonitrogen compound Organooxygen compound Organosulfur compound 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 H42 N7 O18 P3 S Average Molecular Weight:
889.657 Monoisotopic Molecular
Weight:
893.1833 InChI Key:
OLZYNLSKRKFUJC-FPVIQYCMSA-J InChI: InChI=1S/C28H46N7O18P3S/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/h9,13-14,16-17,21-23,27,36,39-40H,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/t16?,17-,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-N-[2-({2-[(3-hydroxy-5-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic 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-N-[2-({2-[(3-hydroxy-5-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic 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-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.
Kingdom
Chemical entities Super Class Organic compounds
Class
Lipids and lipid-like molecules Sub Class Fatty Acyls
Direct Parent
3-hydroxyacyl 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 Imidolactam Alkyl phosphate Fatty amide Monosaccharide N-acyl-amine N-substituted imidazole Organic phosphoric acid derivative Phosphoric acid ester Primary aromatic amine Pyrimidine Heteroaromatic compound Tetrahydrofuran Azole Imidazole Amino acid or derivatives Secondary carboxylic acid amide Secondary alcohol Carboxamide group Thiocarboxylic acid ester Carbothioic s-ester Organoheterocyclic compound Azacycle Oxacycle Thiocarboxylic acid or derivatives Carboxylic acid derivative Sulfenyl compound Hydrocarbon derivative Organopnictogen compound Organic oxygen compound Organic oxide Organic nitrogen compound Primary amine Carbonyl group Alcohol Amine Organonitrogen compound Organooxygen compound Organosulfur compound 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.
