PhytoHub: Showing entry for Ellagic acid arabinoside

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

External Links

PubChem: 101757026
Phenol-Explorer: 422
FooDB (Compounds): FDB000223

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 Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(133.0495352,3.360550277);(285.0029789,12.24806089);(287.018629,1.67818475);(303.0135436,35.43149901);(417.0452377,14.43346597);(435.0558023,19.19658104)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(133.0495352,4.813162945);(257.0080643,1.968216169);(259.0237144,1.912865186);(273.0029789,3.761174193);(275.018629,8.852960196);(285.0029789,15.34133744);(303.0135436,40.66452299);(417.0452377,2.867430963)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.00219107,0.9209828033);(59.01275576,0.8312867296);(71.01275576,1.953918126);(73.02840582,3.804489535);(75.04405588,0.9361306613);(115.0389705,1.519467796);(117.0546206,1.329239976);(133.0495352,1.827580401);(229.0131497,1.342368969);(242.9924142,2.917522754);(245.0080643,3.452176955);(257.0080643,5.820730104);(258.9873289,0.9227010174);(259.0237144,2.398242557);(269.0080643,1.03643856);(270.9873289,1.079488395);(273.0029789,5.397574342);(275.018629,4.530360536);(282.9873289,0.9450416959);(285.0029789,21.80452259);(287.018629,2.054287206);(289.034279,1.211705941);(300.9978935,0.9130642854);(303.0135436,11.31171096)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(43.0189383,1.826313556);(73.02950298,2.285032525);(131.0349823,3.464690319);(149.045547,4.875303633);(254.9935114,1.748817489);(257.0091615,5.198582333);(300.9989907,15.98030711);(385.0201201,2.033359316);(389.0514202,12.28198657);(415.0306848,5.367221874);(433.0412494,25.0706893)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(73.02950298,1.242579657);(131.0349823,4.992540735);(149.045547,3.096802592);(242.9935114,1.045037062);(254.9935114,5.007122437);(257.0091615,12.52122803);(273.0040761,1.580899599);(282.988426,5.628988299);(300.9989907,27.219969);(371.0408555,1.673751618);(387.0357701,1.565547033);(389.0514202,3.306538379);(405.0463348,2.14000308);(415.0306848,5.468103802);(433.0412494,4.342578393)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,3.660695564);(43.0189383,8.48779463);(59.01385292,2.634318902);(73.02950298,1.028611571);(131.0349823,1.71770224);(242.9935114,2.10716138);(254.9935114,5.46767657);(257.0091615,35.89885937);(270.988426,1.136632383);(273.0040761,3.240478857);(282.988426,3.889117473);(298.9833406,1.131190026);(300.9989907,8.8900731);(312.9989907,1.308571758)

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 arabinoside