precursor

Showing entry for Coumaroyl malic acid (p-)

Identification

PhytoHub ID
PHUB000595
Name
Coumaroyl malic acid (p-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
280.232
Monoisotopic Mass
280.058302726
Chemical Formula
C13H12O7
IUPAC Name
2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
InChI Key
QVPHNABUSKBIMG-ZZXKWVIFSA-N
InChI Identifier
InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+
SMILES
OC(=O)CC(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.42e-01 g/l
LogS (ALOGPS)
-3.29
LogP (ALOGPS)
1.64
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
7
Polar Surface Area
121.13000000000001
Refractivity
66.42380000000001
Polarizability
25.894627309308447
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-5.954733338576972
pKa (strongest acidic)
3.328720778262075
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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