Ellagic acid acetyl-xyloside
precursor
Showing entry for Ellagic acid acetyl-xyloside
Identification
- PhytoHub ID
- PHUB000300
- Name
- Ellagic acid acetyl-xyloside
- Systematic Name
- Not Available
- Synonyms
- 4-Acetyl-xylosyl-ellagic acid
- Ellagic acid 4-(4''-acetyl)-α-D-xylopyranoside
- CAS Number
- Not Available
- Average Mass
- 476.346
- Monoisotopic Mass
- 476.059090575
- Chemical Formula
- C21H16O13
- IUPAC Name
- (3R,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-ZMMKYTMGSA-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+/m1/s1
- SMILES
[H][C@]1(CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])O)OC(C)=O
- Structure
Structure for Ellagic acid acetyl-xyloside
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
- 43.54031500009925
- 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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.1933715384);(43.01838972,1.706781189);(55.01838972,0.4168256847);(57.03403978,0.3587479343);(61.0289544,4.264931342);(115.0395191,1.094876274);(117.0551691,0.3600188742);(133.0500838,0.5867213108);(145.0500838,0.2896653783);(157.0500838,0.2284503292);(173.0449984,0.2618648578);(175.0606485,2.126337569);(193.0712131,0.5417011387);(285.0035275,10.45545401);(287.0191776,1.500231439);(291.0504777,0.2274391904);(293.0661278,0.2274391904);(298.9827921,0.335205705);(300.9984421,0.5710556374);(303.0140922,32.92646163);(307.0453923,0.3550559269);(331.0090068,0.2156503359);(373.0195715,0.3103527722);(399.0352216,1.059482407);(415.0301362,1.156351447);(417.0457862,10.22934781);(417.0457862,0.2426515245);(435.0563509,5.866252236);(459.0563509,7.139015714);(459.0563509,0.7082164347);(477.0669156,14.04404317) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.2583775859);(43.01838972,1.010831813);(61.0289544,1.818132753);(113.023869,0.4103275862);(115.0395191,0.7824842909);(117.0551691,0.4046404558);(133.0500838,0.8940078802);(147.0657338,0.343231018);(157.0500838,0.9420592409);(173.0449984,0.2437111808);(175.0606485,2.652272189);(245.0086129,0.3056260407);(257.0086129,0.9501862676);(259.0242629,1.900057514);(270.9878774,0.7319292781);(273.0035275,5.276408574);(285.0035275,16.25323736);(287.0191776,1.42379362);(298.9827921,0.98675257);(300.9984421,1.718094352);(303.0140922,48.70542845);(343.0090068,0.2971837509);(399.0352216,0.7755721377);(415.0301362,0.4087903099);(417.0457862,3.826489511);(435.0563509,1.871057956);(445.0407009,0.3274892533);(447.0563509,0.420617696);(447.0563509,0.9659478117);(459.0563509,1.724178009);(477.0669156,1.371083549) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,4.400560952);(56.99765427,0.6018498569);(61.0289544,4.911524859);(73.0289544,1.31240674);(85.0289544,0.6647285302);(113.023869,0.844786068);(115.0395191,2.027804303);(117.0551691,1.421760117);(129.0187836,0.5935266601);(131.0344337,1.006074146);(133.0500838,4.250395021);(149.0449984,0.691861284);(157.0500838,0.7831600673);(175.0606485,0.6511565113);(245.0086129,6.114575049);(257.0086129,4.309686815);(258.9878774,1.294673555);(259.0242629,2.633214954);(269.0086129,1.04042798);(270.9878774,1.247775366);(273.0035275,5.549406935);(285.0035275,25.62711529);(287.0191776,2.320744023);(291.0504777,0.5681564753);(293.0661278,0.5681564753);(298.9827921,1.498134441);(300.9984421,1.864906379);(303.0140922,17.92139409);(305.0297422,0.6396993532);(307.0453923,1.083041976);(417.0457862,1.557295732) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,3.755452147);(55.01838972,0.6947861652);(59.01330434,14.81671106);(71.01330434,0.9727230836);(85.0289544,2.297180541);(87.04460446,0.5156342377);(101.023869,2.078085178);(115.0395191,1.246743603);(129.0187836,0.4555543743);(131.0344337,3.823144815);(145.0500838,0.7740157134);(173.0449984,1.631820782);(191.0555631,3.197051837);(254.9929628,1.294862529);(257.0086129,3.505663064);(282.9878774,0.9450336081);(300.9984421,11.83248661);(359.0039214,0.9666711719);(361.0195715,0.5469241922);(369.0246569,0.6042314067);(371.0403069,2.135222555);(387.0352216,0.9524301892);(389.0508716,2.4991844);(413.0144861,0.5007726562);(415.0301362,7.289409594);(427.0301362,1.228134304);(429.0457862,1.032683147);(431.0614363,6.827845731);(433.0407009,5.581042495);(457.0407009,2.481487702);(475.0512655,13.5170111) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,3.267446088);(43.01838972,1.294944483);(59.01330434,26.86980248);(73.0289544,0.4994197708);(85.0289544,0.3416954665);(89.02386902,0.5848451343);(101.023869,0.6284488253);(115.0395191,0.6356098445);(131.0344337,1.92222379);(147.0293483,0.4466522991);(173.0449984,1.506619148);(191.0555631,1.151435149);(229.0136983,0.3446833124);(242.9929628,0.367980179);(254.9929628,3.524445731);(257.0086129,7.79253651);(273.0035275,0.5912067299);(282.9878774,4.42715887);(298.9827921,0.6022648062);(300.9984421,22.77115173);(343.0090068,0.3841460545);(371.0403069,1.567654613);(387.0352216,0.8634777923);(389.0508716,2.044217301);(415.0301362,5.286689488);(429.0457862,0.5273962151);(431.0614363,1.509932381);(433.0407009,2.806067915);(445.0407009,0.5642677491);(457.0407009,2.858458246);(475.0512655,2.017121892) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.6589522447);(41.00273965,11.90469676);(43.01838972,2.10404575);(59.01330434,38.56273052);(61.0289544,0.4046292487);(67.01838972,0.2515541905);(69.03403978,0.2249947982);(83.01330434,0.9141302369);(85.0289544,0.9590869322);(89.06025453,0.4241439875);(101.023869,0.7862722639);(131.0344337,0.7258509399);(147.0293483,0.2729114897);(202.9980482,0.2972505561);(226.9980482,0.5244713576);(229.0136983,0.6110143084);(242.9929628,0.8057348921);(254.9929628,3.101133212);(256.9722274,0.2995862044);(257.0086129,19.50781924);(258.9878774,0.3388306089);(270.9878774,0.6287777852);(282.9878774,3.030484076);(296.967142,0.3471909485);(298.9827921,1.244563774);(300.9984421,8.64284275);(312.9984421,0.5284857934);(340.9933567,0.2952996231);(343.0090068,0.3426700323);(389.0508716,0.8041022029);(457.0407009,0.4557432702) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (300.99789,7.55);(300.99789,7.55);(303.01354,100.0);(303.01354,100.0);(303.01354,100.0);(303.01354,100.0);(303.01354,100.0);(303.01354,100.0);(303.01354,100.0);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(417.04524,28.01);(459.0558,11.64);(459.0558,11.64);(459.0558,11.64);(459.0558,11.64);(459.0558,11.64);(459.0558,11.64);(459.0558,11.64);(459.0558,11.64);(459.0558,11.64);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68);(477.06637,83.68) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.01784,21.38);(61.02841,2.73);(61.02841,2.73);(113.02332,4.11);(113.02332,4.11);(285.00298,9.2);(285.00298,9.2);(285.00298,9.2);(285.00298,9.2);(285.00298,9.2);(285.00298,9.2);(300.99789,3.77);(300.99789,3.77);(303.01354,100.0);(303.01354,100.0);(303.01354,100.0);(303.01354,100.0);(303.01354,100.0);(303.01354,100.0);(303.01354,100.0);(343.00846,4.29);(343.00846,4.29);(345.02411,3.01);(345.02411,3.01);(387.03467,3.67);(397.01902,7.2);(397.01902,7.2);(397.01902,7.2);(399.03467,7.27);(399.03467,7.27);(399.03467,7.27);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(417.04524,11.97);(435.0558,4.16);(435.0558,4.16);(435.0558,4.16);(435.0558,4.16);(459.0558,4.43);(459.0558,4.43);(459.0558,4.43);(459.0558,4.43);(459.0558,4.43);(459.0558,4.43);(459.0558,4.43);(459.0558,4.43);(459.0558,4.43);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4);(477.06637,7.4) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784,100.0);(45.03349,8.72);(57.03349,22.64);(75.04406,25.0);(75.04406,25.0);(113.02332,5.53);(113.02332,5.53);(115.03897,9.35);(115.03897,9.35);(117.05462,21.69);(117.05462,21.69);(117.05462,21.69);(133.04954,11.86);(133.04954,11.86);(133.04954,11.86);(133.04954,11.86);(147.06519,11.79);(177.07575,4.06);(177.07575,4.06);(177.07575,4.06);(177.07575,4.06);(177.07575,4.06);(177.07575,4.06);(177.07575,4.06);(257.00806,8.82);(257.00806,8.82);(257.00806,8.82);(257.00806,8.82);(257.00806,8.82);(275.01863,11.64);(275.01863,11.64);(275.01863,11.64);(285.00298,11.16);(285.00298,11.16);(285.00298,11.16);(285.00298,11.16);(285.00298,11.16);(285.00298,11.16);(287.01863,4.29);(287.01863,4.29);(298.98224,4.68);(300.99789,12.33);(300.99789,12.33);(303.01354,61.64);(303.01354,61.64);(303.01354,61.64);(303.01354,61.64);(303.01354,61.64);(303.01354,61.64);(303.01354,61.64);(445.04015,4.42);(445.04015,4.42);(445.04015,4.42);(445.04015,4.42);(447.0558,3.76);(447.0558,3.76);(447.0558,3.76);(447.0558,3.76);(447.0558,3.76);(447.0558,3.76);(449.07145,9.99);(449.07145,9.99);(449.07145,9.99);(449.07145,9.99);(449.07145,9.99);(449.07145,9.99);(449.07145,9.99);(449.07145,9.99);(449.07145,9.99);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89);(477.06637,3.89) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (129.01933,33.73);(129.01933,33.73);(129.01933,33.73);(129.01933,33.73);(131.03498,12.54);(131.03498,12.54);(131.03498,12.54);(131.03498,12.54);(298.98334,6.1);(298.98334,6.1);(298.98334,6.1);(298.98334,6.1);(300.99899,17.33);(300.99899,17.33);(300.99899,17.33);(300.99899,17.33);(300.99899,17.33);(300.99899,17.33);(300.99899,17.33);(300.99899,17.33);(343.00956,6.12);(343.00956,6.12);(415.03068,85.61);(415.03068,85.61);(415.03068,85.61);(415.03068,85.61);(415.03068,85.61);(415.03068,85.61);(415.03068,85.61);(415.03068,85.61);(415.03068,85.61);(415.03068,85.61);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0);(433.04125,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (59.01385,30.39);(59.01385,30.39);(147.0299,3.94);(149.04555,6.43);(257.00916,3.69);(257.00916,3.69);(257.00916,3.69);(257.00916,3.69);(257.00916,3.69);(270.98843,7.6);(270.98843,7.6);(270.98843,7.6);(273.00408,12.14);(273.00408,12.14);(273.00408,12.14);(282.98843,16.46);(282.98843,16.46);(282.98843,16.46);(282.98843,16.46);(282.98843,16.46);(298.98334,19.64);(298.98334,19.64);(298.98334,19.64);(298.98334,19.64);(300.99899,100.0);(300.99899,100.0);(300.99899,100.0);(300.99899,100.0);(300.99899,100.0);(300.99899,100.0);(300.99899,100.0);(300.99899,100.0);(303.01464,6.49);(303.01464,6.49);(303.01464,6.49);(303.01464,6.49) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,100.0);(43.01894,34.07);(59.01385,57.71);(59.01385,57.71);(65.00329,5.32);(103.04007,4.95);(117.05572,2.93);(129.01933,3.12);(129.01933,3.12);(129.01933,3.12);(129.01933,3.12);(169.01425,3.08);(169.01425,3.08);(169.01425,3.08);(242.99351,23.93);(242.99351,23.93);(245.00916,7.84);(245.00916,7.84);(245.00916,7.84);(245.00916,7.84);(245.00916,7.84);(245.00916,7.84);(245.00916,7.84);(245.00916,7.84);(245.00916,7.84);(247.02481,4.41);(257.00916,8.88);(257.00916,8.88);(257.00916,8.88);(257.00916,8.88);(257.00916,8.88);(270.98843,16.26);(270.98843,16.26);(270.98843,16.26);(273.00408,23.01);(273.00408,23.01);(273.00408,23.01);(282.98843,10.59);(282.98843,10.59);(282.98843,10.59);(282.98843,10.59);(282.98843,10.59);(285.00408,4.16);(285.00408,4.16);(285.00408,4.16);(285.00408,4.16);(285.00408,4.16);(285.00408,4.16);(285.00408,4.16);(285.00408,4.16);(296.96769,3.9);(296.96769,3.9);(298.98334,7.49);(298.98334,7.49);(298.98334,7.49);(298.98334,7.49);(300.99899,24.66);(300.99899,24.66);(300.99899,24.66);(300.99899,24.66);(300.99899,24.66);(300.99899,24.66);(300.99899,24.66);(300.99899,24.66);(312.99899,4.41);(312.99899,4.41);(328.99391,3.8);(328.99391,3.8);(328.99391,3.8);(328.99391,3.8);(343.00956,3.91);(343.00956,3.91);(419.06198,3.92);(419.06198,3.92);(443.0256,4.54);(443.0256,4.54);(443.0256,4.54);(443.0256,4.54);(443.0256,4.54);(443.0256,4.54);(443.0256,4.54);(443.0256,4.54);(445.04125,4.55);(445.04125,4.55);(445.04125,4.55);(445.04125,4.55);(445.04125,4.55);(445.04125,4.55);(447.0569,6.5);(447.0569,6.5);(447.0569,6.5);(447.0569,6.5);(447.0569,6.5);(447.0569,6.5);(447.0569,6.5);(447.0569,6.5);(447.0569,6.5);(447.0569,6.5);(447.0569,6.5);(473.03616,6.26);(473.03616,6.26) |
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