Quercetin 3-O-xylosyl-rutinoside
precursor
Showing entry for Quercetin 3-O-xylosyl-rutinoside
Identification
- PhytoHub ID
- PHUB000718
- Name
- Quercetin 3-O-xylosyl-rutinoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 742.636
- Monoisotopic Mass
- 742.195643624
- Chemical Formula
- C32H38O20
- IUPAC Name
- 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
- InChI Key
- RLTNQOUWXZXZCS-MGURYUNNSA-N
- InChI Identifier
InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/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]3OC[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-xylosyl-rutinoside
Calculated Properties
- Solubility (ALOGPS)
- 9.23e+00 g/l
- LogS (ALOGPS)
- -1.91
- LogP (ALOGPS)
- -0.38
- Hydrogen Acceptors
- 20
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 8
- Polar Surface Area
- 324.44
- Refractivity
- 166.59590000000006
- Polarizability
- 70.40509208588308
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.676496932449043
- pKa (strongest acidic)
- 6.372404006048783
- 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 | (27.0234751,0.5451862785);(73.0289544,0.5539712212);(87.04460446,0.5543122488);(109.0289544,1.290399306);(133.0500838,3.191114066);(147.0657338,2.432249939);(151.0606485,1.652736051);(165.0762985,0.4427555784);(177.0762985,0.5491357798);(219.0868632,0.4983246096);(285.039913,7.10744751);(287.0555631,0.7807264873);(301.0348276,0.3951512232);(303.0504777,24.3846694);(309.1185573,0.7922373718);(411.1502513,0.4135264207);(429.0821717,0.426733405);(431.0978218,0.3876678108);(441.160816,0.8498773284);(445.0770864,0.3694126255);(447.0927364,1.652739815);(463.087651,1.458995164);(577.1557306,0.4258736183);(579.1349952,2.571775064);(593.1506452,13.3701488);(595.1662953,1.064106819);(597.1455598,1.156505205);(611.1612099,9.740968799);(681.1666892,0.504692241);(725.192904,13.14320482);(743.2034686,7.293354989) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (45.03403978,0.5117523983);(109.0289544,2.135458254);(115.0395191,0.7495046708);(129.0551691,0.7782025653);(133.0500838,3.335051895);(147.0657338,4.000730861);(165.0762985,0.4742811278);(271.0242629,0.7996496778);(273.039913,5.586919221);(285.039913,7.864779781);(295.1029072,0.4870749755);(301.0348276,1.133958737);(303.0504777,32.72718979);(309.1185573,1.855213975);(311.1342073,0.6461490279);(327.1291219,0.4348251234);(447.0927364,3.137553911);(449.1083865,0.5139454795);(449.1083865,0.5387721991);(463.087651,7.097354549);(465.1033011,3.533854378);(579.1349952,2.503249798);(581.1506452,1.16082384);(593.1506452,7.400198167);(593.1506452,0.5501163634);(595.1662953,0.6224065329);(597.1455598,1.369723159);(611.1612099,5.264739599);(713.192904,0.5164326122);(725.192904,1.825930916);(743.2034686,0.4441564188) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (45.03403978,1.746241668);(56.99765427,1.310372007);(73.0289544,3.24871105);(75.04460446,2.095536539);(87.04460446,1.232062502);(109.0289544,5.261945346);(111.0446045,1.582583218);(117.0551691,1.393028559);(123.0446045,1.194615692);(131.0708192,1.091600773);(133.0500838,3.105129358);(137.023869,4.444220257);(147.0657338,2.714610925);(153.0187836,4.485527665);(177.0762985,1.013901997);(273.039913,2.470606035);(275.0555631,1.339335828);(285.039913,10.64557736);(287.0555631,1.004356582);(301.0348276,1.347769616);(303.0504777,16.85915051);(307.0817778,0.9819441264);(307.1029072,1.304539209);(309.1185573,6.998386778);(325.1134719,1.15188901);(447.0927364,3.901739242);(463.087651,3.857329079);(593.1506452,6.044949403);(611.1612099,1.127043895);(681.1666892,1.457080188);(725.192904,3.588215583) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,1.283768481);(56.99765427,2.298522085);(59.01330434,1.463800626);(73.0289544,1.866634114);(87.00821896,2.537770315);(87.04460446,1.410318063);(131.0344337,4.274398849);(145.0500838,3.463339019);(149.0449984,8.458105228);(163.0606485,4.768107021);(235.0817778,1.213342345);(283.0242629,2.32095656);(301.0348276,14.43405308);(341.0297422,1.394457675);(371.0403069,1.171367225);(411.1502513,1.462244605);(439.1451659,1.065516429);(457.1557306,1.264365676);(487.087651,1.892806584);(491.0825657,1.129752989);(503.0825657,1.448504225);(517.0982157,1.497550309);(533.0931304,1.171367225);(577.1193451,1.434524894);(591.1349952,6.262148899);(595.1299098,3.133242725);(609.1455598,5.229381464);(653.1353891,1.061079502);(667.1510392,1.50902937);(723.1772539,6.080515973);(741.1878186,11.99902844) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.130541651);(59.01330434,1.931867091);(73.0289544,0.8375018845);(75.00821896,1.014424255);(87.00821896,0.8511413213);(89.02386902,2.498073379);(119.0344337,0.9235279665);(131.0344337,9.28907904);(145.0500838,8.014192216);(147.0293483,0.7633635233);(149.0449984,9.557968691);(163.0606485,5.821949943);(259.0242629,1.331987339);(279.1079926,0.8765922521);(283.0242629,5.13177584);(285.039913,0.7374822827);(291.1079926,0.7217091947);(301.0348276,21.55144661);(307.1029072,1.58606965);(323.0978218,1.092398304);(343.0453923,1.022483946);(429.0821717,0.7216255872);(439.1451659,1.674329927);(445.0770864,1.20250783);(457.1557306,0.9653856235);(591.1349952,4.85558739);(593.1506452,2.084722498);(609.1455598,4.408079735);(667.1510392,0.8388234295);(723.1772539,4.674276188);(741.1878186,0.8890854186) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.982479949);(43.01838972,12.62097445);(45.03403978,0.9804385579);(57.03403978,1.471836139);(59.01330434,4.682141326);(61.0289544,1.097191542);(71.01330434,1.203033935);(73.0289544,2.151607414);(89.02386902,1.057470423);(109.0289544,2.728660793);(125.023869,1.205576975);(131.0344337,4.317670217);(135.008219,4.001842407);(145.0500838,1.3894459);(149.023869,1.114268407);(149.0449984,12.43408246);(163.0606485,1.717909046);(189.0762985,1.44865849);(219.0868632,1.209867282);(245.0449984,1.291498648);(249.0974279,1.446905955);(259.0242629,2.211991658);(271.0242629,2.460212306);(273.039913,1.104496792);(283.0242629,3.253320283);(299.0191776,1.024766267);(301.0348276,18.98207673);(323.0978218,2.170468272);(325.1134719,1.666699564);(503.0825657,1.007421067);(505.0982157,1.564986745) |
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