Record Information Version
1.0 Update Date
1/22/2018 12:54:54 PM
Metabolite ID PAMDB110401
Identification Name:
(S )-3-hydroxy-isobutanoyl-CoA Description: Not Available
Structure
Synonyms:
(S )-3-hydroxy-2-methylpropanoyl-CoA
(S )-3-hydroxy-isobutyryl-coenzyme A
(S )-3-Hydroxy-2-methylpropionyl-CoA
(S )-β-hydroxy-isobutyryl-CoA
(S )-3-hydroxy-isobutyryl-CoA
Chemical Formula:
C25 H38 N7 O18 P3 S
Average Molecular Weight:
853.1519878024 Monoisotopic Molecular
Weight:
853.1519878024 InChI Key:
WWEOGFZEFHPUAM-UQCJFRAESA-J InChI:
InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,17+,18+,19-,23+/m0/s1 CAS
number:
Not Available IUPAC Name: Not Available
Traditional IUPAC Name:
Not Available SMILES: CC(C(=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-])CO
Chemical Taxonomy
Taxonomy Description This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
Kingdom
Organic compounds Super Class Lipids and lipid-like molecules
Class
Fatty Acyls Sub Class Fatty acyl thioesters
Direct Parent
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 Imidazopyrimidine Purine Aminopyrimidine Fatty amide Monosaccharide N-acyl-amine N-substituted imidazole Organic phosphoric acid derivative Imidolactam Phosphoric acid ester Alkyl phosphate Pyrimidine Tetrahydrofuran Azole Heteroaromatic compound Imidazole Secondary carboxylic acid amide Carbothioic s-ester Secondary alcohol Thiocarboxylic acid ester Carboxamide group Amino acid or derivatives Thiocarboxylic acid or derivatives Sulfenyl compound Carboxylic acid derivative Organoheterocyclic compound Oxacycle Azacycle Organonitrogen compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Primary alcohol Organooxygen compound Organopnictogen compound Primary amine Carbonyl group Organosulfur compound Alcohol Amine Organic oxygen compound Organic anion Aromatic heteropolycyclic compound Molecular Framework
Aromatic heteropolycyclic compounds External Descriptors
3-hydroxy-isobutyryl-CoA (CPD-12174)
Physical Properties State:
Not Available Charge: Not Available
Melting point:
Not Available Experimental Properties:
Not Available Predicted Properties
Biological Properties Cellular Locations:
Not Available Reactions:
Pathways:
Spectra Spectra:
Not Available
References References:
Not Available 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.
