precursor

Showing entry for Chicoric acid

Identification

PhytoHub ID
PHUB000584
Name
Chicoric acid
Systematic Name
Not Available
Synonyms
  • Dicaffeoyl tartaric acid
CAS Number
Not Available
Average Mass
474.374
Monoisotopic Mass
474.07982602
Chemical Formula
C22H18O12
IUPAC Name
(2S,3S)-2,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})butanedioic acid
InChI Key
YDDGKXBLOXEEMN-QFZCZCNSSA-N
InChI Identifier
InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
SMILES
OC(=O)[C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)[C@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.30e-02 g/l
LogS (ALOGPS)
-4.04
LogP (ALOGPS)
3.48
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
11
Polar Surface Area
208.11999999999998
Refractivity
113.2724
Polarizability
44.20109887485725
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-6.2837625258906975
pKa (strongest acidic)
2.7169409199418117
Number of Rings
2
Rule of Five
No
Bioavailability
No
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 Online Resources

No spectra information available

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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