precursor

Showing entry for Galloyl glucose

Identification

PhytoHub ID
PHUB000307
Name
Galloyl glucose
Synonyms
Not Available
CAS Number
Not Available
Average Mass
332.261
Monoisotopic Mass
332.074346715
Chemical Formula
C13H16O10
IUPAC Name
(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate
InChI Key
KGHSLXLLBHRMML-PHSPRSPYSA-N
InChI Identifier
InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13?/m0/s1
SMILES
CO[[email protected]]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
2.02e+01 g/l
LogS (ALOGPS)
-1.22
LogP (ALOGPS)
-0.71
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
166.14000000000001
Refractivity
71.50670000000001
Polarizability
29.93834188760444
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.7120183349545934
pKa (strongest acidic)
8.082612240623572
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

No spectra information available

Food Sources

NameGroup
Pomegranate juiceBeverages, Non-alcoholic PublicationsShow

Metabolism

No metabolism information available

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