PhytoHub: Showing entry for Ellagic acid acetyl-arabinoside

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[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): 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

External Links

No external links

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 Phytohub

Spectrum Type	Instrument Type	Technology	Ion Mode	Collision Energy	View
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	40V	View Spectrum

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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Showing entry for Ellagic acid acetyl-arabinoside