precursor

Showing entry for Coumaroyl glucose (p-)

Identification

PhytoHub ID
PHUB000593
Name
Coumaroyl glucose (p-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
326.301
Monoisotopic Mass
326.10016754
Chemical Formula
C15H18O8
IUPAC Name
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChI Key
DSNCQKUYZOSARM-AIABZAGBSA-N
InChI Identifier
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m0/s1
SMILES
OC[C@@H]1O[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.20e+00 g/l
LogS (ALOGPS)
-1.60
LogP (ALOGPS)
-0.51
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
136.68
Refractivity
77.47200000000001
Polarizability
31.137199045720667
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810938220288765
pKa (strongest acidic)
9.397567602150882
Number of Rings
2
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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
StrawberryFruit, Berries 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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