metabolite

Showing entry for Caffeoyl-glycerol

Identification

PhytoHub ID
PHUB002607
Name
Caffeoyl-glycerol
Systematic Name
caffeoyl-glycerol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
254.238
Monoisotopic Mass
254.079038171
Chemical Formula
C12H14O6
IUPAC Name
(2R)-2,3-dihydroxypropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChI Key
NOHROAYVCRHDHO-HDMKULJXSA-N
InChI Identifier
InChI=1S/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+/t9-/m1/s1
SMILES
OC[C@@H](O)COC(=O)\C=C\C1=CC=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.13e-01 g/l
LogS (ALOGPS)
-2.50
LogP (ALOGPS)
0.05
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
6
Polar Surface Area
107.22000000000001
Refractivity
64.04560000000001
Polarizability
25.400703032144737
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9686917101118624
pKa (strongest acidic)
9.20861859947946
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Cinnamic acids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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