precursor

Showing entry for Caffeic acid 4-O-glucoside

Identification

PhytoHub ID
PHUB000575
Name
Caffeic acid 4-O-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
342.3
Monoisotopic Mass
342.09508216
Chemical Formula
C15H18O9
IUPAC Name
(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
InChI Key
OHEYCHKLBCPRLZ-XJZYCVFKSA-N
InChI Identifier
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10?,12-,13+,14-,15-/m1/s1
SMILES
OCC1O[C@@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.92e+00 g/l
LogS (ALOGPS)
-1.76
LogP (ALOGPS)
-0.59
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
156.91
Refractivity
79.16610000000001
Polarizability
32.721731005204106
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810923549038426
pKa (strongest acidic)
3.2708950275765813
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
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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