2-trans-nonenoyl-CoA (PAMDB120401)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120401
Identification
Name: 2-trans-nonenoyl-CoA
Description:A 2,3-trans-enoyl CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of trans-2-nonenoyl-CoA; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (E)-non-2-enoyl-CoA(4−)
  • (E)-non-2-enoyl-coenzyme A(4−)
  • trans-2-nonenoyl-CoA
  • trans-2-nonenoyl-coenzyme A(4−)
Chemical Formula: C30H46N7O17P3S
Average Molecular Weight: 901.711
Monoisotopic Molecular Weight: 905.21967
InChI Key: HBLOTZDYPZAZLE-OWQWVSLFSA-J
InChI:InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b10-9+/t19-,23-,24-,25+,29-/m1/s1
CAS number: Not Available
IUPAC Name:3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-non-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Traditional IUPAC Name: Not Available
SMILES:CCCCCCC=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-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent Medium-chain 2-enoyl 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 Not Available
Physical Properties
State: Not Available
Charge:-4
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass901.7114ChemAxon
logP4.3071ChemAxon
H-bond acceptors24ChemAxon
H-bond donors5ChemAxon
Rotatable bonds28ChemAxon
PSA429.6800ChemAxon
RO5 violations2ChemAxon
RO3 violations6ChemAxon
Refractivity199.5609ChemAxon
Atoms104ChemAxon
Rings3ChemAxon
Heavy atoms58ChemAxon
Hydrogen atoms46ChemAxon
Heteroatoms28ChemAxon
N/O atoms24ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers5ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers5ChemAxon
Stereo double bonds1ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds1ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
2-trans-nonenoyl-CoA + Water → 3-hydroxy-nonanoyl-CoA
4-trans-3-oxo-undecenoyl-CoA + coenzyme A → 2-trans-nonenoyl-CoA + acetyl-CoA
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI76292