jasmonoyl-CoA (PAMDB120141)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120141
Identification
Name: jasmonoyl-CoA
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C33H48N7O18P3S
Average Molecular Weight: 955.76
Monoisotopic Molecular Weight: 959.2302
InChI Key: WQKKCPPNDKSAIU-PCDAEQFSSA-J
InChI:InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b6-5-/t19?,20?,22-,26-,27-,28+,32-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCC=CCC4(C(=O)CCC(CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(OC(C(C1OP([O-])(=O)[O-])O)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O)4)
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
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • N-acyl-amine
  • N-substituted imidazole
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Imidolactam
  • Phosphoric acid ester
  • Fatty amide
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Carboxamide group
  • Amino acid or derivatives
  • Ketone
  • Carbothioic s-ester
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Cyclic ketone
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • 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
  • an acyl-CoA (CPD-11529)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight955.759 g/molPubChem
XLogP3-AA-4.2 PubChem
Hydrogen Bond Donor Count5 PubChem
Hydrogen Bond Acceptor Count23 PubChem
Rotatable Bond Count24 PubChem
Exact Mass955.199 g/molPubChem
Monoisotopic Mass955.199 g/molPubChem
Topological Polar Surface Area417 A^2PubChem
Heavy Atom Count62 PubChem
Formal Charge-4 PubChem
Complexity1720 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count1 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
jasmonoyl-CoA + acetyl-CoA → OPC4-3-ketoacyl-CoA + coenzyme A
jasmonoyl-CoA + Water → Hydrogen ion + (+)-7-iso-jasmonate + coenzyme A
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM44237154