precursor

Showing entry for Ellagic acid acetyl-arabinoside

Identification

PhytoHub ID
PHUB000299
Name
Ellagic acid acetyl-arabinoside
Systematic Name
Not Available
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[6.6.2.0^{4,16}.0^{11,15}]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[[email protected]]1CO[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[[email protected]](O)[C@@H]1O
Structure
Similar Structures

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
43.254464278796725
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.623352837874834
pKa (strongest acidic)
5.8294418680461995
Number of Rings
5
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Tannins
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydrolyzable tannins
Direct Parent Name
Hydrolyzable tannins
Alternative Parent Names
["1,2-diols", "1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "2-benzopyrans", "7,8-dihydroxycoumarins", "Acetals", "Carbonyl compounds", "Carboxylic acid esters", "Ellagic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "2-benzopyran", "7,8-dihydroxycoumarin", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Coumarin", "Ellagic_acid", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydrolyzable tannin", "Isocoumarin", "Lactone", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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