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Showing Compound 3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA (FDB030396)

Record Information
Version1.0
Creation date2015-05-07 19:10:29 UTC
Update date2019-11-26 03:21:43 UTC
Primary IDFDB030396
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA
Description3-(4-hydroxyphenyl)-3-oxo-propionyl-coa is also known as P-hydroxybenzoyl-acetyl-coa. 3-(4-hydroxyphenyl)-3-oxo-propionyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 3-(4-hydroxyphenyl)-3-oxo-propionyl-coa can be found in a number of food items such as european chestnut, radish (variety), red beetroot, and anise, which makes 3-(4-hydroxyphenyl)-3-oxo-propionyl-coa a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility8.48 g/LALOGPS
logP0.55ALOGPS
logP-2.9ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.86ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area419.23 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity235.92 m³·mol⁻¹ChemAxon
Polarizability81.32 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC30H38N7O19P3S
IUPAC name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)-3-oxopropanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
InChI IdentifierInChI=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
InChI KeyOVQOJJJXNYHOPR-FUEUKBNZSA-J
Isomeric SMILES[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C1=CC=C([O-])C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)([O-])=O
Average Molecular Weight925.65
Monoisotopic Molecular Weight925.117798519
Classification
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference