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o-Coumaric acid (PC000956)

Record Information
Version1.0
Creation date2015-10-09 22:33:36 UTC
Update date2017-01-19 02:36:42 UTC
FoodComEx IDPC000956
FoodDB RecordFDB011258
Chemical Information
Nameo-Coumaric acid
DescriptionCoumaric acid is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers, o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. p-Coumaric acid is the most abundant isomer of the three in nature. o-Coumaric acid is found in many foods, some of which are common wheat, date, bilberry, and corn.
CAS Number583-17-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(2e)-3-(2-Hydroxyphenyl)-2-propenoateGenerator
(2e)-3-(2-HYDROXYPHENYL)acrylateGenerator
(e)-2-HydroxycinnamateGenerator
(e)-3-(2-Hydroxy-phenyl)-acrylateGenerator
(e)-3-(2-Hydroxy-phenyl)-acrylic acidChEBI
(e)-3-(2-Hydroxyphenyl)-2-propenoateGenerator
(e)-O-HydroxycinnamateGenerator
2-Coumaratebiospider
2-Coumaric acidbiospider
2-Hydroxycinnamatebiospider
2-Hydroxycinnamic acidbiospider
3-(2-Hydroxyphenyl)-2-propenoic aciddb_source
3-(2-Hydroxyphenyl)acrylic acidbiospider
3-(2-Hydroxyphenyl)prop-2-enoatebiospider
3-(2-Hydroxyphenyl)prop-2-enoic acidbiospider
o-Coumaratebiospider
o-Coumaric aciddb_source
o-Cumaric aciddb_source
o-Hydroxycinnamatebiospider
O-Hydroxycinnamic acidHMDB
o-Hydroxycinnamic acid, 8CIdb_source
ortho-Hydroxycinnamatebiospider
ortho-Hydroxycinnamic acidbiospider
trans-O-Coumaric acidHMDB
Chemical FormulaC9H8O3
IUPAC name(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid
InChI IdentifierInChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
InChI KeyPMOWTIHVNWZYFI-AATRIKPKSA-N
Isomeric SMILESOC(=O)\C=C\C1=CC=CC=C1O
Average Molecular Weight164.158
Monoisotopic Molecular Weight164.047344122
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • 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
Not Available