Quercetin 3-O-glucosyl-rhamnosyl-glucoside
precursor
Showing entry for Quercetin 3-O-glucosyl-rhamnosyl-glucoside
Identification
- PhytoHub ID
- PHUB000710
- Name
- Quercetin 3-O-glucosyl-rhamnosyl-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 772.662
- Monoisotopic Mass
- 772.206208308
- Chemical Formula
- C33H40O21
- IUPAC Name
- 3-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
- XEFNBVWDOQCMSG-SMBODKLQSA-N
- InChI Identifier
InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m1/s1
- SMILES
C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
- Structure
Structure for Quercetin 3-O-glucosyl-rhamnosyl-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.04e+01 g/l
- LogS (ALOGPS)
- -1.87
- LogP (ALOGPS)
- -0.56
- Hydrogen Acceptors
- 21
- Hydrogen Donors
- 13
- Rotatable Bond Count
- 9
- Polar Surface Area
- 344.67
- Refractivity
- 172.55840000000006
- Polarizability
- 71.59462258568459
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6789566937010867
- pKa (strongest acidic)
- 6.372404742399407
- 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", "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", "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", "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 | (27.0234751,0.5590021022);(73.0289544,0.3631159907);(103.0395191,0.7114553376);(109.0289544,1.323168445);(145.0500838,0.5538594566);(147.0657338,0.8875722741);(163.0606485,2.368096733);(177.0762985,0.5358932528);(181.0712131,0.3485535549);(285.039913,7.221937638);(287.0555631,0.8185336406);(301.0348276,0.4061529906);(303.0504777,25.99154483);(307.1029072,0.5454644997);(309.1185573,1.82979143);(325.1134719,0.3605958146);(327.1291219,0.3849778033);(411.1502513,0.5328247578);(447.0927364,2.94773164);(465.1033011,2.284229921);(471.1713807,0.9446411861);(489.1819454,0.34911654);(591.1349952,0.6725664901);(593.1506452,13.02234858);(595.1662953,0.9954048307);(611.1612099,9.415899976);(711.1772539,0.4145324661);(715.1721685,0.4284890555);(755.2034686,1.659120244);(755.2034686,13.62413791);(773.2140333,7.499240613) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (45.03403978,0.4955051201);(109.0289544,2.213738923);(145.0500838,1.77067994);(147.0657338,2.139926566);(149.0813839,0.7388145444);(163.0606485,3.106694955);(165.0762985,0.7323813076);(191.0919486,0.9603354867);(271.0242629,0.7846675159);(273.039913,5.482243382);(285.039913,7.864933354);(287.0555631,0.3492199545);(301.0348276,1.265933759);(303.0504777,37.05175526);(307.1029072,0.470955585);(309.1185573,2.228192318);(311.1342073,0.6073922181);(327.1291219,0.5636901953);(435.0927364,0.4609510337);(447.0927364,3.792416995);(465.1033011,6.375823739);(471.1713807,0.4358678512);(581.1506452,0.8658479152);(593.1506452,8.231254352);(593.1506452,0.5602490548);(595.1662953,0.8693212236);(611.1612099,5.769477502);(743.2034686,1.227342729);(755.2034686,0.3573313497);(755.2034686,1.791208089);(773.2140333,0.4358477785) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.09753228);(87.00821896,1.204102717);(103.0395191,0.9566301854);(109.0289544,4.681155055);(111.0446045,1.396250304);(123.0446045,1.090842382);(137.023869,4.252442104);(145.0500838,2.063734599);(147.0657338,4.412422446);(153.0187836,3.954572477);(163.0606485,3.749865484);(177.0762985,3.101680964);(191.0919486,1.908553557);(273.039913,2.179853519);(275.0555631,1.176914041);(285.039913,10.29827214);(287.0555631,1.630615516);(301.0348276,1.254530055);(303.0504777,24.35647767);(307.0817778,0.8628633728);(307.1029072,1.755192926);(309.0974279,0.8628633728);(309.1185573,5.221860017);(311.1130779,0.8628633728);(325.1134719,1.332208116);(447.0927364,1.616384327);(465.1033011,1.108895658);(593.1506452,5.521495654);(611.1612099,1.664857873);(711.1772539,1.29981945);(755.2034686,3.124248372) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,1.503813095);(73.0289544,1.387763246);(85.0289544,1.201188543);(89.02386902,1.723404568);(101.023869,1.20597871);(103.0395191,1.765410916);(133.0500838,1.580788224);(161.0449984,2.434457993);(179.0555631,2.815260232);(231.0868632,1.76051106);(233.0661278,1.183746026);(247.0817778,1.458399728);(249.0610424,1.217637724);(249.0974279,2.38561405);(279.1079926,1.157843995);(283.0242629,2.613960977);(301.0348276,16.52797666);(307.1029072,3.631800792);(325.1134719,4.192851285);(411.1502513,1.749981971);(441.160816,1.575930831);(445.0770864,1.912027668);(463.087651,4.497136586);(469.1557306,1.328861155);(487.1662953,1.482545493);(533.0931304,1.555698818);(591.1349952,3.540017339);(609.1455598,6.622332066);(741.1878186,1.29741222);(753.1878186,8.067338129);(771.1983833,14.6223099) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.445900695);(59.01330434,1.832805159);(73.0289544,1.316362174);(89.02386902,1.964262293);(133.0500838,1.397449817);(145.0500838,2.261498264);(147.0657338,1.184154561);(161.0449984,5.069915297);(179.0555631,4.624241439);(189.0762985,1.331045985);(219.0868632,1.06690048);(235.0817778,1.181475499);(259.0242629,1.405526042);(279.1079926,1.665303964);(283.0242629,5.41400854);(301.0348276,27.68213957);(307.1029072,5.282613012);(323.0978218,2.126269061);(325.1134719,2.674390508);(413.1295159,1.100061267);(445.0770864,1.271987012);(463.087651,1.482181236);(469.1557306,1.470677007);(487.1662953,0.9805055576);(591.1349952,5.172711083);(593.1506452,1.363395527);(609.1455598,4.392267348);(681.1666892,3.024794745);(741.1878186,1.636869462);(753.1878186,5.221472456);(771.1983833,0.9568149339) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.584343136);(43.01838972,4.036262698);(59.01330434,2.820352728);(73.0289544,2.404927502);(89.02386902,1.451190821);(109.0289544,3.176228179);(125.023869,1.383647782);(135.008219,4.695553446);(137.023869,1.139110106);(145.0500838,1.349791035);(147.0293483,1.11734073);(149.023869,1.28990318);(151.0031336,1.132597119);(161.0449984,3.875985281);(163.0606485,1.207946067);(179.0555631,6.047102188);(189.0762985,2.034003471);(219.0868632,1.434953112);(245.0449984,1.504905082);(249.0974279,1.99673315);(259.0242629,2.560653301);(271.0242629,3.995634844);(273.039913,1.294813326);(279.1079926,1.301403644);(283.0242629,3.76741476);(299.0191776,2.070605514);(301.0348276,28.92275771);(307.1029072,2.594729389);(323.0978218,3.425081083);(325.1134719,3.233077238);(367.1240366,1.150952381) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Black tea | Teas and herbal teas | 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