3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA (PAMDB120242)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120242
Identification
Name: 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 4-BNC-CoA
  • androst-4-en-3-one-17-propanoyl-CoA
  • 3-one-23,24-bisnorchol-4-en-22-yl-CoA
  • pregenenone-coA
Chemical Formula: C43H62N7O18P3S
Average Molecular Weight: 1089.98
Monoisotopic Molecular Weight: 1093.3398
InChI Key: CJJBDUCNUMWUJX-ZKTJOKCMSA-J
InChI:InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C(=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-])[CH]5(CC[CH]6([CH]7(CCC4(=CC(=O)CCC(C)4[CH](CCC(C)56)7))))
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 diphosphate
  • Steroidal glycoside
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Bile acid, alcohol, or derivatives
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Oxosteroid
  • Steroid
  • Delta-4-steroid
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Purine
  • Imidazopyrimidine
  • Aminopyrimidine
  • Cyclohexenone
  • Fatty amide
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Carboxamide group
  • Secondary alcohol
  • Carbothioic s-ester
  • Ketone
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Cyclic ketone
  • Amino acid or derivatives
  • Oxacycle
  • Sulfenyl compound
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic oxide
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Alcohol
  • Primary amine
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a steroid (CPD-13700)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass1089.9762ChemAxon
logP6.5647ChemAxon
H-bond acceptors25ChemAxon
H-bond donors5ChemAxon
Rotatable bonds24ChemAxon
PSA446.7500ChemAxon
RO5 violations3ChemAxon
RO3 violations6ChemAxon
Refractivity253.2759ChemAxon
Atoms134ChemAxon
Rings7ChemAxon
Heavy atoms72ChemAxon
Hydrogen atoms62ChemAxon
Heteroatoms29ChemAxon
N/O atoms25ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers12ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers12ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA + acetyl-CoA → 3,22-dioxochol-4-en-24-oyl-CoA + 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
    BioCycCPD-13700