Quercetin 3-O-rhamnosyl-rhamnosyl-glucoside
precursor
Showing entry for Quercetin 3-O-rhamnosyl-rhamnosyl-glucoside
Identification
- PhytoHub ID
- PHUB000714
- Name
- Quercetin 3-O-rhamnosyl-rhamnosyl-glucoside
- Systematic Name
- Not Available
- Synonyms
- 2)-rhamnosyl-(1->
- 6)-glucoside
- Quercetin 3-O-rhamnosyl-(1->
- CAS Number
- Not Available
- Average Mass
- 756.663
- Monoisotopic Mass
- 756.211293688
- Chemical Formula
- C33H40O20
- IUPAC Name
- 3-{[(2R,3S,4R,5S,6S)-6-({[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
- InChI Key
- PWFJILMZPHBSAY-YXVKQPDWSA-N
- InChI Identifier
InChI=1S/C33H40O20/c1-9-19(38)22(41)25(44)32(48-9)52-28-10(2)49-31(27(46)24(28)43)47-8-17-20(39)23(42)26(45)33(51-17)53-30-21(40)18-15(37)6-12(34)7-16(18)50-29(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-20,22-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,22+,23-,24-,25+,26+,27+,28-,31+,32-,33-/m1/s1
- SMILES
C[C@H]1O[C@H](O[C@@H]2[C@@H](C)O[C@H](OC[C@@H]3O[C@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Quercetin 3-O-rhamnosyl-rhamnosyl-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 6.15e+00 g/l
- LogS (ALOGPS)
- -2.09
- LogP (ALOGPS)
- -0.09
- Hydrogen Acceptors
- 20
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 8
- Polar Surface Area
- 324.44
- Refractivity
- 171.01470000000003
- Polarizability
- 71.6944469702654
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.683361362474353
- pKa (strongest acidic)
- 6.372404755503032
- Number of Rings
- 6
- 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-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Catechols", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Oligosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "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", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Oligosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "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 | (27.0234751,0.5711665313);(87.04460446,0.5068652305);(109.0289544,1.355714008);(145.0500838,0.4891785346);(147.0657338,2.889535113);(163.0606485,0.5536684271);(165.0762985,0.4992722235);(177.0762985,0.8022001006);(233.1025133,0.4501210685);(285.039913,7.38954823);(287.0555631,0.8467019902);(293.1236426,1.158174653);(301.0348276,0.4165920447);(303.0504777,26.2353071);(307.1029072,0.3435196306);(309.1185573,0.8330548361);(311.1342073,0.4669923984);(365.144772,0.3554710249);(395.1553367,0.5483730737);(447.0927364,3.019144513);(455.1764661,1.012491358);(465.1033011,2.267930967);(473.1870307,0.3597092515);(591.1349952,0.7085648921);(593.1506452,12.7185331);(593.1506452,0.774824279);(595.1662953,1.029209199);(611.1612099,9.156178944);(695.1823393,0.3327061513);(739.208554,14.03803225);(757.2191187,7.871218872) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (109.0289544,2.269042715);(129.0551691,0.7491382118);(145.0500838,0.529744423);(147.0657338,4.982182633);(149.0813839,0.9164297456);(163.0606485,1.164397883);(165.0762985,0.9962286011);(191.0919486,1.173839964);(271.0242629,0.8040207183);(273.039913,5.617635426);(285.039913,8.060229219);(287.0555631,0.3645677959);(293.1236426,0.5657977928);(301.0348276,1.298068478);(303.0504777,37.04185993);(309.1185573,1.970518102);(311.1342073,0.821872814);(327.1291219,0.4527058776);(435.0927364,0.4720366423);(447.0927364,3.887737772);(455.1764661,0.469621708);(465.1033011,6.248570357);(581.1506452,0.9177874677);(593.1506452,7.702338357);(593.1506452,1.313832475);(595.1662953,0.8984074161);(611.1612099,5.101717431);(727.208554,0.4460105174);(727.208554,0.5202279106);(739.208554,1.782409518);(757.2191187,0.4610220963) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (87.04460446,1.327925241);(89.06025453,1.136437641);(109.0289544,4.751509754);(111.0446045,1.417789245);(123.0446045,1.106008455);(131.0708192,1.158110622);(137.023869,3.981564686);(145.0500838,1.391538544);(147.0657338,4.78939588);(153.0187836,4.015014914);(163.0606485,2.349296355);(175.0606485,0.9458708598);(177.0762985,4.095487889);(191.0919486,2.421804065);(221.1025133,1.131562234);(251.1130779,0.9718321597);(273.039913,2.21343152);(275.0555631,1.19439799);(285.039913,10.38899733);(287.0555631,1.69519789);(301.0348276,1.270955884);(303.0504777,24.96764248);(307.1029072,1.563874529);(309.1185573,5.640168412);(325.1134719,1.024925943);(447.0927364,1.63240776);(465.1033011,1.025882814);(593.1506452,4.968406454);(593.1506452,0.9451412665);(695.1823393,1.497718304);(739.208554,2.979702882) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,2.952728359);(73.0289544,1.569491389);(85.0289544,1.578843038);(87.00821896,1.47872811);(87.04460446,1.866182886);(117.0551691,1.188571934);(145.0500838,2.019999225);(161.0449984,1.135110263);(163.0606485,2.661674119);(203.0555631,1.308557723);(203.0919486,1.843466174);(219.0868632,3.184647002);(233.1025133,1.256551318);(283.0242629,2.620228611);(291.1079926,3.119111377);(301.0348276,17.1929353);(309.1185573,4.111737277);(343.0453923,1.103692023);(381.1396866,1.119156833);(395.1553367,1.81040662);(425.1659014,1.571975163);(445.0770864,1.917743381);(453.160816,1.105767347);(463.087651,4.521351066);(471.1713807,1.436362764);(521.0931304,1.178584797);(591.1349952,3.883609346);(609.1455598,6.724361657);(667.1510392,1.178584797);(737.192904,6.890037031);(755.2034686,14.46980307) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.185653291);(73.0289544,2.749223591);(87.00821896,1.014280434);(89.02386902,5.017865794);(145.0500838,5.461108245);(147.0657338,1.178968932);(161.0449984,2.215675997);(163.0606485,4.712912625);(189.0762985,1.501529077);(219.0868632,1.121788062);(259.0242629,1.430377438);(279.1079926,1.70690945);(283.0242629,5.532667869);(285.039913,0.8010055604);(291.1079926,0.9933563179);(291.1079926,3.449149438);(301.0348276,28.96316135);(307.1029072,1.391011935);(309.1185573,2.740029676);(323.0978218,1.159569759);(445.0770864,1.311678191);(453.160816,2.127906803);(463.087651,1.549628731);(471.1713807,1.065495411);(591.1349952,5.459135367);(593.1506452,1.37324872);(609.1455598,4.314148193);(711.1772539,0.8852215152);(737.192904,5.144703907);(737.192904,1.409451219);(755.2034686,1.033137098) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,2.31657435);(55.01838972,1.102823273);(57.03403978,2.03296913);(59.01330434,1.608036229);(73.0289544,2.45378134);(109.0289544,3.087100845);(125.023869,1.356015811);(135.008219,4.56382216);(137.023869,1.107148555);(145.0500838,3.919852515);(149.023869,1.253721422);(151.0031336,1.100827793);(161.0449984,1.851079949);(163.0606485,6.325183372);(189.0762985,2.078017941);(201.0762985,1.063132735);(219.0868632,1.512833539);(221.0661278,1.486392657);(245.0449984,1.462673267);(249.0974279,1.882541378);(259.0242629,2.488827027);(271.0242629,4.003277712);(273.039913,1.265069805);(279.1079926,1.277417843);(283.0242629,3.66285685);(299.0191776,2.021187699);(301.0348276,33.902557);(307.1029072,1.848875942);(323.0978218,2.798406622);(325.1134719,2.113127462);(343.0453923,1.053867781) |
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