precursor

Showing entry for Eriodictyol-6-C-glucoside

Identification

PhytoHub ID
PHUB000402
Name
Eriodictyol-6-C-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
450.396
Monoisotopic Mass
450.116211528
Chemical Formula
C21H22O11
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzopyran-4-one
InChI Key
FNJRUYGFVNGXTL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2
SMILES
OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
3.18e+00 g/l
LogS (ALOGPS)
-2.15
LogP (ALOGPS)
-0.10
Hydrogen Acceptors
11
Hydrogen Donors
8
Rotatable Bond Count
3
Polar Surface Area
197.36999999999998
Refractivity
106.38899999999997
Polarizability
44.11539050110881
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.644730891778007
pKa (strongest acidic)
7.421984499163939
FreewebChemaxon powered

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Spectra

No spectra information available

Food Sources

NameGroup
Rooibos teaBeverages, Non-alcoholic PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Eriodictyol-6-C-glucoside Eriodictyol O-glucuronidehumanurine (minor)C21H20O12464.3829549 Publications
Eriodictyol-6-C-glucoside Eriodictyol O-sulfatehumanurine (major)C15H12O9S368.3194001 Publications
Back