Identification

PhytoHub ID
PHUB000299
Name
Ellagic acid acetyl-arabinoside
Synonyms
  • 4-Acetyl-arabinosyl-ellagic acid
  • Ellagic acid 4-(4''-acetyl)-α-D-arabinopyranoside
CAS Number
Not Available
Average Mass
476.346
Monoisotopic Mass
476.059090575
Chemical Formula
C21H16O13
IUPAC Name
(3S,4S,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetate
InChI Key
HRUPKKAITRRGMV-XEUURLQDSA-N
InChI Identifier
InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14+,16+,21-/m0/s1
SMILES
CC(=O)O[C@H]1CO[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.13e+00 g/l
LogS (ALOGPS)
-2.35
LogP (ALOGPS)
1.44
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
198.50999999999996
Refractivity
105.94099999999997
Polarizability
43.254464278796576
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.623352837874834
pKa (strongest acidic)
5.8294418680461995
FreewebChemaxon powered

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

Back