Quercetin 3-O-rhamnosyl-galactoside
precursor
Showing entry for Quercetin 3-O-rhamnosyl-galactoside
Identification
- PhytoHub ID
- PHUB000713
- Name
- Quercetin 3-O-rhamnosyl-galactoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 610.521
- Monoisotopic Mass
- 610.153384886
- Chemical Formula
- C27H30O16
- IUPAC Name
- 3-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
- InChI Key
- FYBMGZSDYDNBFX-FRGHCPTHSA-N
- InChI Identifier
InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m1/s1
- SMILES
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Quercetin 3-O-rhamnosyl-galactoside
Calculated Properties
- Solubility (ALOGPS)
- 4.78e+00 g/l
- LogS (ALOGPS)
- -2.11
- LogP (ALOGPS)
- 0.15
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 6
- Polar Surface Area
- 265.52
- Refractivity
- 140.1451
- Polarizability
- 57.204352694736016
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6486922489573996
- pKa (strongest acidic)
- 6.372404347504425
- 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-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", "Disaccharides", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "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", "Disaccharide", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "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 | (27.0234751,0.6283819105);(73.0289544,0.5214808742);(87.04460446,0.5589166171);(103.0395191,0.4024863766);(109.0289544,1.606836915);(111.0446045,0.357068802);(147.0657338,3.634529378);(159.0293483,0.387918317);(161.0449984,0.5212349477);(163.0606485,1.228973715);(165.0762985,2.365346134);(179.0555631,0.3915322782);(279.1079926,0.4759155447);(285.039913,8.51267615);(287.0555631,0.9439832424);(301.0348276,0.4656261895);(303.0504777,27.75270347);(309.0974279,0.3302752869);(309.1185573,1.030860188);(311.1130779,0.3302752869);(327.1291219,0.400594964);(429.0821717,0.6645631999);(429.0821717,0.6320016137);(431.0978218,0.3797107036);(447.0927364,2.49141032);(447.0927364,9.955131022);(449.1083865,0.9748150016);(465.1033011,12.51894649);(593.1506452,2.309281898);(593.1506452,7.797419518);(611.1612099,9.42910364) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.3537885966);(109.0289544,2.69790393);(111.0446045,0.5689699821);(129.0551691,1.106116314);(147.0657338,3.863476462);(153.0187836,0.3584697139);(163.0606485,2.753521442);(165.0762985,1.399287542);(181.0712131,0.6725338621);(271.0242629,0.9424784871);(273.039913,6.631323458);(279.1079926,0.4335274563);(281.1236426,0.3609741433);(285.039913,9.418178367);(287.0555631,0.4261508495);(301.0348276,1.402984348);(303.0504777,39.95063473);(309.1185573,0.6048364626);(343.0453923,0.4068060726);(429.0821717,0.7484923847);(433.0770864,0.5515114176);(435.0927364,1.484492575);(447.0927364,6.043991215);(447.0927364,5.781468796);(449.1083865,0.4832973021);(449.1083865,0.3991145595);(465.1033011,7.115439227);(581.1506452,0.4871934615);(593.1506452,0.493464701);(593.1506452,1.418736795);(611.1612099,0.6408353439) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.768207428);(73.0289544,1.253319227);(87.04460446,1.365784001);(103.0395191,1.214318008);(109.0289544,5.798253965);(111.0446045,1.905459206);(123.0446045,1.623796949);(129.0551691,1.093334024);(131.0708192,1.200351996);(137.023869,5.054354977);(147.0657338,3.528752658);(153.0187836,5.537011885);(159.0293483,1.207149198);(161.0449984,2.076878171);(163.0606485,8.589573201);(165.0762985,1.231213672);(179.0555631,1.364209512);(245.0449984,1.181490908);(273.039913,2.831091007);(285.039913,11.96552005);(287.0555631,1.400039162);(301.0348276,1.456536255);(303.0504777,22.50129444);(307.0817778,1.132622447);(309.0974279,1.132622447);(311.1130779,1.132622447);(375.0716071,1.341615919);(447.0927364,2.188584367);(447.0927364,3.241180772);(549.1244305,1.121498375);(593.1506452,1.561313318) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,2.719888065);(57.03403978,0.9359006365);(73.0289544,2.138015903);(87.00821896,2.360899271);(87.04460446,1.619721348);(89.02386902,0.8282343044);(103.0395191,1.052126307);(109.0289544,0.7916188655);(117.0551691,1.40905684);(133.0500838,0.7989568288);(145.0500838,2.663320344);(163.0606485,7.705213702);(279.1079926,1.576260823);(283.0242629,2.748439015);(295.1029072,0.8938688467);(301.0348276,16.29738965);(307.1029072,1.036864699);(325.0348276,1.570212404);(325.1134719,1.604389199);(341.0297422,2.310516718);(355.0453923,0.8528312027);(371.0403069,1.937694066);(445.0770864,9.255636234);(463.087651,7.418519757);(471.1138658,0.8747507517);(505.0982157,1.980693492);(507.1138658,1.275511516);(521.0931304,1.083876907);(579.1349952,1.223476903);(591.1349952,5.048374968);(609.1455598,15.98774044) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,0.9823331116);(59.01330434,1.720012782);(73.0289544,2.077551097);(75.00821896,0.6683438025);(87.00821896,1.031203025);(89.02386902,3.283983535);(109.0289544,0.7187367339);(117.0551691,0.8091349181);(133.0500838,2.134945795);(145.0500838,8.715553058);(151.0031336,0.6991817738);(161.0449984,2.993484904);(163.0606485,10.24961134);(177.039913,1.792773384);(245.0449984,0.742569868);(259.0242629,1.566631265);(283.0242629,6.466350691);(285.039913,1.062226686);(301.0348276,25.25902427);(307.1029072,1.623668905);(325.1134719,1.369324922);(327.0504777,0.9544820884);(343.0453923,2.346062925);(373.055957,1.18576498);(445.0770864,0.9802538831);(445.0770864,5.201889972);(447.0927364,1.252356498);(463.087651,6.264525493);(579.1349952,0.6586176723);(591.1349952,3.894941181);(609.1455598,1.294459442) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.480858885);(43.01838972,5.259515114);(55.01838972,1.608147281);(56.99765427,1.61299301);(57.03403978,3.119761602);(59.01330434,2.700237502);(71.01330434,1.267373667);(73.0289544,5.743941376);(85.0289544,1.081914746);(89.02386902,1.121450247);(103.0395191,2.134170959);(109.0289544,2.943842595);(125.023869,1.440397611);(133.0500838,1.111606405);(135.008219,4.361883542);(145.0500838,4.109165312);(147.0293483,2.186983786);(149.023869,1.193687);(151.0031336,1.873669155);(161.0449984,1.987169952);(163.0606485,10.81492752);(177.039913,2.583152164);(179.0555631,2.009575523);(221.0661278,1.114624363);(245.0449984,1.395205306);(259.0242629,2.369649602);(271.0242629,2.9374427);(283.0242629,3.491737438);(299.0191776,1.215213187);(301.0348276,22.2115596);(463.087651,1.518142851) |
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