3-(4-methylpent-3-en-1-yl)-pent-2-enedioyl-CoA (PAMDB120494)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120494
Identification
Name: 3-(4-methylpent-3-en-1-yl)-pent-2-enedioyl-CoA
Description:An acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • Isohexenyl-glutaconyl-CoA
Chemical Formula: C32H45N7O19P3S
Average Molecular Weight: 956.724
Monoisotopic Molecular Weight: 961.2095
InChI Key: BVEJAKPMABGOEE-JQQGIELXSA-I
InChI:InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C)=CCCC(=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-])CC([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis 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 ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent Acyl 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
  • Aromatic monoterpenoid
  • 6-aminopurine
  • Bicyclic monoterpenoid
  • Monosaccharide phosphate
  • Monoterpenoid
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Medium-chain fatty acid
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Fatty acid
  • Imidolactam
  • Fatty amide
  • Alkyl phosphate
  • Monosaccharide
  • Unsaturated fatty acid
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Carboxamide group
  • Carbothioic s-ester
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Secondary alcohol
  • Amino acid
  • Thiocarboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid
  • Organic oxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Alcohol
  • Amine
  • Organopnictogen compound
  • Primary amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a CoA derivative (CPD-76)
Physical Properties
State: Not Available
Charge:-5
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight956.723 g/molPubChem
XLogP3-AA-2.9 PubChem
Hydrogen Bond Donor Count5 PubChem
Hydrogen Bond Acceptor Count24 PubChem
Rotatable Bond Count24 PubChem
Exact Mass956.17 g/molPubChem
Monoisotopic Mass956.17 g/molPubChem
Topological Polar Surface Area440 A^2PubChem
Heavy Atom Count62 PubChem
Formal Charge-5 PubChem
Complexity1750 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count1 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA → 3-(4-methylpent-3-en-1-yl)-pent-2-enedioyl-CoA + Water
cis-geranyl-CoA + Hydrogen carbonate + ATP → 3-(4-methylpent-3-en-1-yl)-pent-2-enedioyl-CoA + phosphate + ADP + Hydrogen ion
Pathways:
Spectra
Spectra: Not Available
References
References:
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI57339
PUBCHEM46926229
LIGAND-CPDC01291