Quercetin 3-O-galactoside 7-O-rhamnoside
precursor
Showing entry for Quercetin 3-O-galactoside 7-O-rhamnoside
Identification
- PhytoHub ID
- PHUB000708
- Name
- Quercetin 3-O-galactoside 7-O-rhamnoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 610.521
- Monoisotopic Mass
- 610.153384886
- Chemical Formula
- C27H30O16
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- OTUCXMIQUNROBJ-QMDWLNLESA-N
- InChI Identifier
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m1/s1
- SMILES
C[C@H]1O[C@H](OC2=CC(O)=C3C(=O)C(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Quercetin 3-O-galactoside 7-O-rhamnoside
Calculated Properties
- Solubility (ALOGPS)
- 3.37e+00 g/l
- LogS (ALOGPS)
- -2.26
- LogP (ALOGPS)
- -0.24
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 6
- Polar Surface Area
- 265.5199999999999
- Refractivity
- 139.8762
- Polarizability
- 57.79756290448195
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6483953952505517
- pKa (strongest acidic)
- 7.083800054220682
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Catechols", "Chromones", "Flavones", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Flavone", "Flavonoid-3-o-glycoside", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.7183763581);(73.0289544,0.5076632284);(87.04460446,0.6566160629);(103.0395191,0.7462626665);(109.0289544,1.252435397);(111.0446045,0.370736413);(145.0500838,0.585350249);(147.0657338,2.34648775);(163.0606485,2.447473158);(165.0762985,0.5205421803);(181.0712131,0.4727691458);(269.0449984,0.3656282424);(285.039913,4.374531752);(287.0555631,0.8704044414);(301.0348276,9.359371418);(303.0504777,1.262813353);(413.0872571,0.3743520305);(429.0821717,0.8635091951);(431.0978218,10.30699414);(433.1134719,0.8373321652);(445.0770864,0.5941024328);(447.0927364,12.27925068);(449.1083865,13.04115736);(453.1396866,0.442496182);(455.1553367,0.442496182);(457.1709867,0.442496182);(465.1033011,10.94908603);(575.1400805,0.4715815013);(593.1506452,0.7716344054);(593.1506452,11.53124501);(611.1612099,9.794804678) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.2584605998);(73.0289544,0.2575871121);(109.0289544,1.235589056);(111.0446045,0.5674779405);(129.0551691,1.048621443);(145.0500838,1.946139032);(147.0657338,3.876419581);(163.0606485,3.413082638);(165.0762985,0.380965727);(285.039913,5.688823133);(287.0555631,2.140632377);(301.0348276,26.43857838);(303.0504777,12.86625311);(343.0453923,0.6038788359);(419.0978218,1.030480207);(429.0821717,0.8786545706);(431.0978218,5.908477944);(433.0770864,0.3012601713);(433.1134719,0.6805511986);(435.0927364,0.9215069479);(447.0927364,11.44975099);(449.1083865,8.016194806);(465.1033011,5.675738905);(489.1033011,0.2653555991);(501.1244305,0.3029128199);(505.0982157,0.2653555991);(549.1244305,0.2906503798);(581.1506452,0.6290063887);(581.1506452,0.2935009015);(593.1506452,1.765424089);(611.1612099,0.6026695205) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.557193266);(73.0289544,1.090354885);(87.00821896,2.110729852);(87.04460446,1.54945635);(89.02386902,1.300480238);(103.0395191,1.348405897);(109.0289544,1.332183583);(123.0446045,1.758981241);(129.0551691,1.057551317);(131.0708192,1.113360886);(137.023869,2.47020408);(145.0500838,1.923220267);(147.0657338,3.743082035);(153.0187836,1.541984007);(163.0606485,3.16754707);(251.0555631,2.042346792);(273.039913,2.057986194);(285.039913,9.197114766);(287.0555631,1.760702834);(301.0348276,32.18800913);(303.0504777,5.185111345);(331.0453923,1.541766615);(375.0716071,1.433486596);(431.0978218,3.677489511);(447.0927364,5.587162692);(449.1083865,2.359558436);(453.1396866,1.09886504);(455.1553367,1.09886504);(457.1709867,1.09886504);(519.1138658,1.096893252);(549.1244305,1.511041744) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,1.247773742);(57.03403978,1.135842946);(73.0289544,3.054680402);(87.00821896,1.117089952);(87.04460446,2.103896237);(89.02386902,1.026280972);(103.0395191,2.731677043);(117.0551691,1.121638103);(133.0500838,2.437131032);(145.0500838,1.404418102);(149.0449984,1.087360507);(161.0449984,1.903441454);(163.0606485,1.119861583);(179.0555631,2.652442094);(299.0191776,1.389221941);(325.0348276,0.8980217664);(341.0297422,5.101320693);(371.0403069,4.461976796);(429.0821717,2.924760103);(445.0770864,4.650974858);(447.0927364,10.11968651);(463.087651,9.372317518);(471.1138658,1.214030416);(487.087651,1.37654379);(489.1033011,1.13383483);(505.0982157,1.08091222);(517.0982157,1.055329027);(521.0931304,1.294423162);(579.1349952,1.527473806);(591.1349952,7.097934821);(609.1455598,21.15770357) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.520371286);(59.01330434,1.26032834);(73.0289544,3.166521169);(87.00821896,1.16993781);(89.02386902,1.757746305);(103.0395191,0.9989399255);(109.0289544,1.016522428);(133.0500838,1.5451478);(145.0500838,2.464891883);(161.0449984,4.696617989);(163.0606485,2.2694143);(179.0555631,5.481722777);(267.0293483,0.839582536);(283.0242629,6.300063842);(285.039913,2.848457327);(299.0191776,3.253806508);(301.0348276,2.900371555);(313.0348276,2.36368774);(343.0453923,1.693707891);(359.0403069,1.9728507);(373.055957,3.271000931);(429.0821717,1.775459283);(429.0821717,5.946980956);(445.0770864,1.187716412);(445.0770864,6.425439665);(447.0927364,12.50659168);(463.087651,8.215865028);(489.1033011,1.224240659);(579.1349952,1.52219107);(591.1349952,6.4852743);(609.1455598,1.918549907) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.476517729);(43.01838972,6.115090898);(45.03403978,1.263554894);(55.01838972,0.9896473359);(57.03403978,1.53395477);(59.01330434,1.785964724);(73.0289544,3.837981654);(89.02386902,1.581917377);(101.023869,1.017717988);(103.0395191,2.335322637);(145.0500838,2.821006303);(147.0293483,1.302310061);(161.0449984,3.038239914);(163.0606485,1.198492698);(179.0555631,8.517008622);(245.0449984,1.155150149);(253.0712131,1.47696847);(269.0661278,0.9816965585);(271.0242629,2.585817329);(273.039913,1.522240825);(285.039913,1.151263768);(299.0191776,14.28891035);(301.0348276,9.595009563);(303.0504777,2.615572134);(341.0297422,2.942088585);(343.0453923,8.945923695);(373.055957,1.756683022);(431.0614363,1.459837601);(445.0770864,1.007219504);(447.0927364,5.718932134);(463.087651,2.981958712) |
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