precursor metabolite

Showing entry for Coumaric acid (p-)

Identification

PhytoHub ID
PHUB000590
Name
Coumaric acid (p-)
Synonyms
  • 4-Hydroxycinnamic acid
CAS Number
Not Available
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
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

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
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
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