3-hydroxy-3-phenylpropionyl-CoA (CHEM041971)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:46:18 UTC
Update Date2016-11-09 01:22:34 UTC
Accession NumberCHEM041971
Identification
Common Name3-hydroxy-3-phenylpropionyl-CoA
ClassSmall Molecule
DescriptionAn acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-phenylpropionyl-CoA; major species at pH 7.3.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Hydroxy-3-phenylpropanoyl-CoA(4-)ChEBI
3-Hydroxy-3-phenylpropanoyl-coenzyme A(4-)ChEBI
3-Hydroxy-3-phenylpropionyl-coenzyme A(4-)ChEBI
beta-Hydroxyphenylpropanoyl-CoA(4-)ChEBI
beta-Hydroxyphenylpropanoyl-coenzyme A(4-)ChEBI
beta-Hydroxyphenylpropionyl-CoA(4-)ChEBI
beta-Hydroxyphenylpropionyl-coenzyme A(4-)ChEBI
b-Hydroxyphenylpropanoyl-CoA(4-)Generator
Β-hydroxyphenylpropanoyl-CoA(4-)Generator
b-Hydroxyphenylpropanoyl-coenzyme A(4-)Generator
Β-hydroxyphenylpropanoyl-coenzyme A(4-)Generator
b-Hydroxyphenylpropionyl-CoA(4-)Generator
Β-hydroxyphenylpropionyl-CoA(4-)Generator
b-Hydroxyphenylpropionyl-coenzyme A(4-)Generator
Β-hydroxyphenylpropionyl-coenzyme A(4-)Generator
(S)-3-Hydroxy-3-phenylpropionyl CoAMeSH
3-Hydroxy-3-phenylpropionyl-coenzyme AMeSH
(R)-3-Hydroxy-3-phenylpropionyl CoAMeSH
3-Hydroxy-3-phenylpropionyl CoAMeSH
Chemical FormulaC30H40N7O18P3S
Average Molecular Mass911.660 g/mol
Monoisotopic Mass911.139 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}carboximidato)ethyl]-3,3-dimethylbutanecarboximidate
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}carboximidato)ethyl]-3,3-dimethylbutanecarboximidate
SMILES[H]C(O)(CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)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)C1=CC=CC=C1
InChI IdentifierInChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1
InChI KeyAAZZVFONLHYNDZ-NVQRUNIKSA-J
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentAcyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monocyclic benzene moiety
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Phosphoric acid ester
  • Benzenoid
  • Alkyl phosphate
  • Pyrimidine
  • Tetrahydrofuran
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Amino acid or derivatives
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aromatic alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Primary amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Amine
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.52 g/LALOGPS
logP0.45ALOGPS
logP-3.1ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.88ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area402.16 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity222.79 m³·mol⁻¹ChemAxon
Polarizability80.87 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304130
FooDB IDFDB030427
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-513
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID28533518
ChEBI ID71294
PubChem Compound ID70680322
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available