Ellagic acid glucoside
precursor
Showing entry for Ellagic acid glucoside
Identification
- PhytoHub ID
- PHUB000302
- Name
- Ellagic acid glucoside
- Systematic Name
- Not Available
- 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
Structure for Ellagic acid glucoside
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
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- 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", "Hexoses", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "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", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydrolyzable tannin", "Isocoumarin", "Lactone", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "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 | (163.0600999,2.959564841);(285.0029789,12.01322941);(287.018629,1.620505536);(303.0135436,35.06965568);(447.0558023,13.54205743);(465.066367,19.04183078) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (145.0495352,2.558119659);(163.0600999,3.06367607);(257.0080643,1.873045016);(259.0237144,1.624884455);(273.0029789,3.298417402);(275.018629,8.499323308);(285.0029789,14.63073545);(303.0135436,39.75580819);(437.0714524,1.672230593);(447.0558023,3.18446173) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.00219107,1.080267009);(43.01784114,3.63428435);(45.0334912,1.138206562);(87.00767038,0.9071700799);(89.02332044,0.8313309564);(101.0233204,0.7157530917);(103.0389705,0.9773368018);(141.0182351,0.7481371743);(145.0495352,1.672566277);(147.0651853,1.850220988);(163.0600999,1.256642318);(229.0131497,1.176330481);(233.0080643,0.6668269319);(242.9924142,2.56027573);(245.0080643,3.02644091);(257.0080643,5.105354568);(258.9873289,0.7172790251);(259.0237144,1.72458333);(269.0080643,0.9180949202);(270.9873289,0.9486168871);(273.0029789,4.719556885);(275.018629,4.121675251);(282.9873289,0.8264270861);(285.0029789,18.28920873);(287.018629,1.751917995);(289.034279,0.9088765541);(300.9978935,0.8159863399);(303.0135436,13.62245791);(309.0604938,0.9827837031);(403.0295876,0.6202743721);(405.0452377,0.7562044831) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99820285,1.179768546);(103.0400677,2.295535793);(133.0506323,1.724762299);(161.045547,2.236878986);(179.0561117,3.617654588);(254.9935114,1.689887724);(257.0091615,5.02099605);(300.9989907,15.38383946);(343.0095554,1.12927293);(401.0514202,1.309458167);(415.0306848,2.071603812);(417.0463348,1.628764036);(419.0619849,11.69600797);(433.0412494,1.138491297);(445.0412494,5.383990805);(463.0518141,23.37186607) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.0189383,1.782242055);(73.02950298,1.915245138);(103.0400677,0.8581497125);(133.0506323,1.180120091);(161.045547,3.208315458);(179.0561117,2.741135031);(242.9935114,0.9293782453);(254.9935114,4.433142168);(257.0091615,11.02671847);(273.0040761,1.355615586);(282.988426,4.944000374);(300.9989907,26.74063503);(312.9989907,1.103947115);(343.0095554,1.063681269);(359.00447,0.8678604223);(401.0514202,1.372924287);(417.0463348,0.9577469415);(419.0619849,2.745763034);(433.0412494,1.326825876);(435.0568995,1.886083689);(445.0412494,4.723295012);(463.0518141,3.387875424) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,1.781398652);(43.0189383,5.347974077);(45.03458836,1.988423062);(59.01385292,2.658880003);(73.02950298,1.83358297);(89.0244176,0.8369354121);(103.0400677,0.8906124024);(161.045547,1.36027811);(229.0142468,0.7933373821);(242.9935114,2.066783977);(254.9935114,4.617936671);(257.0091615,30.16546706);(270.988426,1.455041989);(273.0040761,3.03122762);(282.988426,3.343144684);(298.9833406,1.751278234);(299.0197261,0.8689992492);(300.9989907,15.65308112) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
| Strawberry | Fruit, Berries | Publications | Show |
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