Ellagic acid acetyl-xyloside
precursor
Showing entry for Ellagic acid acetyl-xyloside
Identification
- PhytoHub ID
- PHUB000300
- Name
- Ellagic acid acetyl-xyloside
- Synonyms
- 4-Acetyl-xylosyl-ellagic acid
- Ellagic acid 4-(4''-acetyl)-α-D-xylopyranoside
- CAS Number
- Not Available
- Average Mass
- 476.346
- Monoisotopic Mass
- 476.059090575
- Chemical Formula
- C21H16O13
- IUPAC Name
- (3R,4R,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-ZMMKYTMGSA-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+/m1/s1
- SMILES
[H][C@]1(CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])O)OC(C)=O
- 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
- 105.94099999999999
- Polarizability
- 43.275174097902365
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.623352837874834
- pKa (strongest acidic)
- 5.8294418680461995
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
Ellagic acid acetyl-xyloside