metabolite

Showing entry for Dihydrocaffeoyl-glycerol

Identification

PhytoHub ID
PHUB002608
Name
Dihydrocaffeoyl-glycerol
Systematic Name
3-(3,4-dihydroxyphenyl)-propanoyl-glycerol
Synonyms
  • 3-(3,4-dihydroxyphenyl)-propanoyl-glycerol
CAS Number
Not Available
Average Mass
252.31
Monoisotopic Mass
252.136159124
Chemical Formula
C14H20O4
IUPAC Name
(2R)-2-methylbutyl 3-(3,4-dihydroxyphenyl)propanoate
InChI Key
AYXIHADKMJKTLQ-SNVBAGLBSA-N
InChI Identifier
InChI=1S/C14H20O4/c1-3-10(2)9-18-14(17)7-5-11-4-6-12(15)13(16)8-11/h4,6,8,10,15-16H,3,5,7,9H2,1-2H3/t10-/m1/s1
SMILES
CC[C@@H](C)COC(=O)CCC1=CC=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.32e-01 g/l
LogS (ALOGPS)
-3.04
LogP (ALOGPS)
3.23
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
7
Polar Surface Area
66.75999999999999
Refractivity
69.0427
Polarizability
28.05792499319458
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.28908666044067
pKa (strongest acidic)
9.28852374334475
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
Not Available
Class
Not Available
Sub-class
Not Available

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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