4-hydroxybenzoyl-acetyl-CoA (PAMDB120400)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120400
Identification
Name: 4-hydroxybenzoyl-acetyl-CoA
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3-(4-hydroxyphenyl)-3-oxo-propanoyl-CoA
  • 3-(4-hydroxyphenyl)-3-keto-propanoyl-CoA
  • 3-(4-hydroxyphenyl)-3-keto-propionyl-CoA
  • 3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA
  • p-hydroxybenzoyl-acetyl-CoA
Chemical Formula: C30H38N7O19P3S
Average Molecular Weight: 925.647
Monoisotopic Molecular Weight: 929.1469
InChI Key: OVQOJJJXNYHOPR-FUEUKBNZSA-J
InChI:InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C1(C=CC(O)=CC=1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent 3-oxo-acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Ribonucleoside 3'-phosphate
  • Alkyl-phenylketone
  • Glycosyl compound
  • N-glycosyl compound
  • Beta amino acid or derivatives
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • 6-aminopurine
  • Phenylketone
  • Imidazopyrimidine
  • Purine
  • Benzoyl
  • Aryl alkyl ketone
  • Aryl ketone
  • Aminopyrimidine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Alkyl phosphate
  • 1,3-dicarbonyl compound
  • Monocyclic benzene moiety
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Imidolactam
  • Pyrimidine
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Ketone
  • Amino acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Azacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CPD-12200)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight925.645 g/molPubChem
XLogP3-AA-4.8 PubChem
Hydrogen Bond Donor Count6 PubChem
Hydrogen Bond Acceptor Count24 PubChem
Rotatable Bond Count22 PubChem
Exact Mass925.116 g/molPubChem
Monoisotopic Mass925.116 g/molPubChem
Topological Polar Surface Area438 A^2PubChem
Heavy Atom Count60 PubChem
Formal Charge-4 PubChem
Complexity1630 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
4-hydroxybenzoyl-CoA + acetyl-CoA → 4-hydroxybenzoyl-acetyl-CoA + coenzyme A
3-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA + NAD+ → 4-hydroxybenzoyl-acetyl-CoA + NADH + Hydrogen ion
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM25200630