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Phloretic acid (PC000609)

Record Information
Version1.0
Creation date2015-10-09 22:31:30 UTC
Update date2017-01-19 02:36:30 UTC
FoodComEx IDPC000609
FoodDB RecordFDB000849
Chemical Information
NamePhloretic acid
DescriptionA normal constituent of human urine. A product of tyrosine metabolism; concentration in urine increases in patients with gastrointestinal diseases. (Dictionary of Organic Compounds) May also result from phenolic acid metabolism by colonic bacteria. (PMID 15315398) [HMDB]. Phloretic acid is found in many foods, some of which are arrowroot, olive, avocado, and peanut.
CAS Number501-97-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-(4-Hydroxy-phenyl)-propionateHMDB
3-(4-Hydroxy-phenyl)-propionic acidHMDB
3-(4-Hydroxyphenyl)-propionateHMDB
3-(4-Hydroxyphenyl)-propionic acidHMDB
3-(4-Hydroxyphenyl)propanoateHMDB
3-(4-Hydroxyphenyl)propanoic acidmanual
3-(4-hydroxyphenyl)propionatemanual
3-(4-Hydroxyphenyl)propionic acidmanual
3-(4'-Hydroxyphenyl)-propionateHMDB
3-(4'-Hydroxyphenyl)-propionic acidHMDB
3-(4'-Hydroxyphenyl)propionic acidHMDB
3-(p-Hydroxyphenyl)propionatemanual
3-(P-Hydroxyphenyl)propionic acidChEBI
3-(p-Hydroxyphenyl)propionic acid, 8CIdb_source
3-(Para-hydroxyphenyl)propionateHMDB
3-(Para-hydroxyphenyl)propionic acidHMDB
4-(4-HydroxyphenylpropanoateHMDB
4-(4-Hydroxyphenylpropanoic acidHMDB
4-Hydroxy-(9ci)benzenepropanoateHMDB
4-Hydroxy-(9ci)benzenepropanoic acidHMDB
4-Hydroxy-benzenepropanoateHMDB
4-Hydroxy-benzenepropanoic acidHMDB
4-HydroxybenzenepropanoateHMDB
4-Hydroxybenzenepropanoic acidHMDB
4-Hydroxybenzenepropanoic acid, 9CIdb_source
4-HydroxyphenylpropionateGenerator
4-Hydroxyphenylpropionic acidChEBI
4'-Hydroxyphenylpropionic acidHMDB
b-(P-Hydroxyphenyl)propionateGenerator
b-(P-Hydroxyphenyl)propionic acidGenerator
beta-(P-Hydroxyphenyl)propionateGenerator
beta-(P-Hydroxyphenyl)propionic acidChEBI
DesaminotyrosineChEBI
dihydro-P-CoumarateGenerator
Dihydro-p-coumaric aciddb_source
HPPAdb_source
hydro-P-CoumarateHMDB
hydro-P-Coumaric acidHMDB
Hydroxy-hydrocinnamic acidHMDB
HYDROXYPHENYL propionateGenerator
HYDROXYPHENYL propionIC ACIDChEBI
N-Hydroxysuccinimide esterHMDB
P-Hydroxy-benzene propionateHMDB
P-Hydroxy-benzene propionic acidHMDB
P-Hydroxy-hydrocinnamateHMDB
P-Hydroxy-hydrocinnamic acidHMDB
P-HydroxyhydrocinnamateGenerator
p-Hydroxyhydrocinnamic aciddb_source
P-HydroxyphenylpropionateGenerator
P-Hydroxyphenylpropionic acidChEBI
PhloretateGenerator
Phloretic aciddb_source
PhloretinateGenerator
Phloretinic aciddb_source
β-(P-hydroxyphenyl)propionateGenerator
β-(P-hydroxyphenyl)propionic acidGenerator
Chemical FormulaC9H10O3
IUPAC name3-(4-hydroxyphenyl)propanoic acid
InChI IdentifierInChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
InChI KeyNMHMNPHRMNGLLB-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCC1=CC=C(O)C=C1
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 3 g
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci A100
AKSci J20254
AKSci J92460
MetaSci HMDB0002199
Sigma-Aldrich HMDB0002199
Toronto Research Chemicals H950820