Record Information Version
1.0 Update Date
1/22/2018 11:54:54 AM
Metabolite ID PAMDB110396
Identification Name:
(S )-3-hydroxybutanoyl-CoA Description: Not Available
Structure
Synonyms:
Chemical Formula:
C25 H38 N7 O18 P3 S
Average Molecular Weight:
853.1519878024 Monoisotopic Molecular
Weight:
853.1519878024 InChI Key:
QHHKKMYHDBRONY-VKBDFPRVSA-J InChI:
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 CAS
number:
Not Available IUPAC Name: Not Available
Traditional IUPAC Name:
Not Available SMILES: CC(CC(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-])=O)O
Chemical Taxonomy
Taxonomy Description This compound belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.
Kingdom
Organic compounds Super Class Lipids and lipid-like molecules
Class
Fatty Acyls Sub Class Fatty acyl thioesters
Direct Parent
3-hydroxyacyl CoAs Alternative Parents
Substituents
Coenzyme a or derivatives Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pentose phosphate Pentose-5-phosphate Ribonucleoside 3'-phosphate Beta amino acid or derivatives Glycosyl compound N-glycosyl compound 6-aminopurine Monosaccharide phosphate Organic pyrophosphate Imidazopyrimidine Purine Aminopyrimidine N-substituted imidazole Alkyl phosphate Organic phosphoric acid derivative N-acyl-amine Monosaccharide Pyrimidine Fatty amide Phosphoric acid ester Imidolactam Tetrahydrofuran Imidazole Heteroaromatic compound Azole Thiocarboxylic acid ester Carbothioic s-ester Amino acid or derivatives Carboxamide group Secondary carboxylic acid amide Secondary alcohol Thiocarboxylic acid or derivatives Sulfenyl compound Organoheterocyclic compound Azacycle Carboxylic acid derivative Oxacycle Alcohol Organic oxygen compound Organic nitrogen compound Hydrocarbon derivative Organopnictogen compound Carbonyl group Primary amine Organic oxide Amine Organosulfur compound Organooxygen compound Organonitrogen compound Organic anion Aromatic heteropolycyclic compound Molecular Framework
Aromatic heteropolycyclic compounds External Descriptors
3-hydroxybutanoyl-CoA, a 3\u003ci\u003eS\u003c/i\u003e-3-hydroxyacyl-CoA (S-3-HYDROXYBUTANOYL-COA)
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.
