precursor

Showing entry for Caffeic acid glycerol ester

Identification

PhytoHub ID
PHUB002854
Name
Caffeic acid glycerol ester
Systematic Name
Not Available
Synonyms
  • Caffeoyl-glycerol
CAS Number
Not Available
Average Mass
254.238
Monoisotopic Mass
254.079038171
Chemical Formula
C12H14O6
IUPAC Name
2,3-dihydroxypropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChI Key
NOHROAYVCRHDHO-DUXPYHPUNA-N
InChI Identifier
InChI=1/C12H14O6/c13-6-9(14)7-18-12(17)4-2-8-1-3-10(15)11(16)5-8/h1-5,9,13-16H,6-7H2/b4-2+
SMILES
OCC(O)COC(=O)\C=C\C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
6
Polar Surface Area
107.22
Refractivity
64.04560000000001
Polarizability
25.276503722104238
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9686917101118624
pKa (strongest acidic)
9.208618599479463
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 Online Resources

No spectra information available

Food Sources

NameGroup
PineappleFruit, Tropical fruits PublicationsShow
pineapple juiceBeverages, Non-alcoholic PublicationsShow

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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