precursor metabolite

Showing entry for Coumaric acid (p-)

Identification

PhytoHub ID
PHUB000590
Name
Coumaric acid (p-)
Synonyms
  • (4-hydroxyphenyl)acrylic acid
  • 4-coumaric acid
  • 4-Hydroxycinnamic acid
  • 4'-Hydroxycinnamic acid
CAS Number
501-98-4
Average Mass
164.158
Monoisotopic Mass
164.047344122
Chemical Formula
C9H8O3
IUPAC Name
coumaric acid
InChI Key
NGSWKAQJJWESNS-ZZXKWVIFSA-N
InChI Identifier
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
SMILES
OC(=O)\C=C\C1=CC=C(O)C=C1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.02e+00 g/l
LogS (ALOGPS)
-2.21
LogP (ALOGPS)
1.74
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
45.040800000000004
Polarizability
16.431899091719323
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.954717586543567
pKa (strongest acidic)
4.002242567462163
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

Record IDSourceDescriptionView
JP007236MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011903MassBankEI-B Spectrum - -, [M]+*View Spectra
KO000406MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000407MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000408MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000409MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO000410MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
OUF00416MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR100261MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100685MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100894MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100895MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow
AppleFruit, Pomes PublicationsShow
Apple ciderBeverages, Alcoholic PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
BeerBeverages, Alcoholic PublicationsShow
BlackberryFruit, Berries PublicationsShow
CoffeeCoffee and coffee products PublicationsShow
European cranberryFruit, Berries PublicationsShow
Olive, blackFruit, Drupes PublicationsShow
Olive, greenFruit, Drupes PublicationsShow
Orange juiceBeverages, Non-alcoholic PublicationsShow
PeanutNuts PublicationsShow
StrawberryFruit, Berries PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow
Wheat breadCereals and cereal products PublicationsShow
PrecursorFood SourceFood Source Group
NaringeninCherry tomatoVegetables, Fruit vegetables PublicationsShow
NaringeninGrapefruitFruit, Citrus PublicationsShow
NaringeninGrapefruit juiceBeverages, Non-alcoholic PublicationsShow
NaringeninSweet orangeFruit, Citrus PublicationsShow
NaringeninTomatoVegetables, Fruit vegetables PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Coumaric acid (p-) 4-Hydroxybenzoic acidhumanurineC7H6O3138.031694053 Publications
Coumaric acid (p-) Benzoic acidhumanurineC7H6O2122.036779433
Coumaric acid (p-) Dihydro-p-coumaric acidhumanurineC9H10O3166.062994186 Publications
Coumaric acid (p-) 3-Phenylpropionic acidhumanNot AvailableC9H10O2150.068079564 Publications
Coumaric acid (p-) Hippuric acidhumanplasma, urineC9H9NO3179.058243159 Publications
Coumaric acid (p-) Coumaric acid-4'-O-glucuronideratplasmaC15H16O9340.079432095 Publications
Coumaric acid (p-) Coumaric acid sulfate (p-)ratplasmaC9H8O6S244.2233596 Publications
Coumaric acid (p-) Coumaric acid sulfoglucuronide (p-)ratplasmaC15H16O12S420.3492191 Publications
Naringenin Coumaric acid (p-)raturineC9H8O3164.047344122 Publications
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