precursor
Showing entry for Ellagic acid glucoside
Identification
- PhytoHub ID
- PHUB000302
- Name
- Ellagic acid glucoside
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 464.335
- Monoisotopic Mass
- 464.059090575
- Chemical Formula
- C20H16O13
- IUPAC Name
- 7,13,14-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
- InChI Key
- DOPSJTNYZLQUNU-GKFBVJRCSA-N
- InChI Identifier
InChI=1S/C20H16O13/c21-3-8-12(24)14(26)15(27)20(31-8)30-7-2-5-10-9-4(18(28)33-17(10)13(7)25)1-6(22)11(23)16(9)32-19(5)29/h1-2,8,12,14-15,20-27H,3H2/t8-,12+,14+,15-,20-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.74e+00 g/l
- LogS (ALOGPS)
- -1.99
- LogP (ALOGPS)
- 0.17
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 3
- Polar Surface Area
- 212.67
- Refractivity
- 102.752
- Polarizability
- 41.745995662950186
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810923549502286
- pKa (strongest acidic)
- 5.829438486013739
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
Strawberry | Fruit, Berries | Publications | Show |
Metabolism
No metabolism information available