precursor

Showing entry for Ellagic acid arabinoside

Identification

PhytoHub ID
PHUB000301
Name
Ellagic acid arabinoside
Systematic Name
Not Available
Synonyms
  • 4-Arabinosyl-ellagic acid
  • Ellagic acid 4-α-L-arabinofuranoside
CAS Number
Not Available
Average Mass
434.309
Monoisotopic Mass
434.048525891
Chemical Formula
C19H14O12
IUPAC Name
7,13,14-trihydroxy-6-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-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
KNURQRIPZJJYQO-CETNRSAQSA-N
InChI Identifier
InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14+,19-/m0/s1
SMILES
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
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.40e+00 g/l
LogS (ALOGPS)
-2.11
LogP (ALOGPS)
0.77
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
2
Polar Surface Area
192.44
Refractivity
96.78949999999999
Polarizability
39.238766022460624
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.526598523978437
pKa (strongest acidic)
5.829441859641029
Number of Rings
5
Rule of Five
No
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-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "2-benzopyrans", "7,8-dihydroxycoumarins", "Acetals", "Ellagic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "2-benzopyran", "7,8-dihydroxycoumarin", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Ellagic_acid", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydrolyzable tannin", "Isocoumarin", "Lactone", "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 in Metabolism

No data on inter-individual variations available

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