3-hydroxyisovaleryl-CoA (PAMDB120145)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120145
Identification
Name: 3-hydroxyisovaleryl-CoA
Description:An acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3-hydroxy-3-methylbutanoyl-CoA (4−)
  • 3-hydroxy-3-methylbutanoyl-CoA(4−)
  • 3-hydroxy-3-methylbutyryl-CoA (4−)
  • 3-hydroxy-3-methylbutyryl-CoA(4−)
  • 3-hydroxyisovaleryl coenzyme A(4−)
  • 3-hydroxyisovaleryl-CoA
  • 3-hydroxyisovaleryl-CoA (4−)
Chemical Formula: C26H40N7O18P3S
Average Molecular Weight: 863.619
Monoisotopic Molecular Weight: 867.16766
InChI Key: PEVZKILCBDEOBT-UHFFFAOYSA-J
InChI:InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(COP(=O)([O-])OP(=O)([O-])OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])([O-])=O))(C)C(C(NCCC(NCCSC(=O)CC(C)(C)O)=O)=O)O
Chemical Taxonomy
Taxonomy DescriptionThis 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 ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty 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
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Aminopyrimidine
  • N-acyl-amine
  • Imidolactam
  • Alkyl phosphate
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Fatty amide
  • Phosphoric acid ester
  • Tertiary alcohol
  • Azole
  • Oxolane
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxide
  • Organic nitrogen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Amine
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a CoA derivative (3-HYDROXY-ISOVALERYL-COA)
Physical Properties
State: Not Available
Charge:-4
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight863.618 g/molPubChem
XLogP3-6.1 PubChem
Hydrogen Bond Donor Count6 PubChem
Hydrogen Bond Acceptor Count23 PubChem
Rotatable Bond Count21 PubChem
Exact Mass863.136 g/molPubChem
Monoisotopic Mass863.136 g/molPubChem
Topological Polar Surface Area421 A^2PubChem
Heavy Atom Count55 PubChem
Formal Charge-4 PubChem
Complexity1470 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count5 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
3-hydroxyisovaleryl-CoA → (E)-2-methylcrotonoyl-CoA + Water
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI62555
    PUBCHEM25203667