Myricetin 3-O-glucoside
precursor
Showing entry for Myricetin 3-O-glucoside
Identification
- PhytoHub ID
- PHUB000697
- Name
- Myricetin 3-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 480.378
- Monoisotopic Mass
- 480.090390704
- Chemical Formula
- C21H20O13
- IUPAC Name
- 2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5,7-trihydroxy-4H-chromen-4-one
- InChI Key
- ZJYAVUPWMNHHEU-GFOOFYSOSA-N
- InChI Identifier
InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC(=CC(O)=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Myricetin 3-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 2.23e+00 g/l
- LogS (ALOGPS)
- -2.33
- LogP (ALOGPS)
- 0.44
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 4
- Polar Surface Area
- 226.82999999999996
- Refractivity
- 110.98749999999998
- Polarizability
- 44.599654872633444
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.648395365957016
- pKa (strongest acidic)
- 6.380127754542943
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 75816
- PubChem
- 5486615
- ChEBI
- 75826
- Chemistry Dashboard
- DTXSID80199961
- MetaboLights
- MTBLC75816
- Phenol-Explorer
- 313
- PeakForestCompound
- 000550
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 O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Catechols", "Chromones", "Flavonols", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["beta-D-glucoside", "flavonols", "monosaccharide derivative", "myricetin O-glucoside", "pentahydroxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Flavone", "Flavonoid o-glycoside", "Flavonoid-3p-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "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 | (43.01838972,0.7047837491);(73.0289544,0.6559557514);(85.0289544,0.3599405209);(103.0395191,0.8708486691);(105.0551691,0.3315891392);(125.023869,1.744072436);(133.0500838,0.486860577);(145.0500838,0.5222558498);(161.0449984,0.3411698493);(163.0606485,3.134038271);(181.0712131,0.6618414091);(269.0661278,0.7156065618);(287.0766924,0.9887360913);(301.0348276,12.90637092);(303.0504777,1.826836596);(317.0297422,0.6152848416);(319.0453923,34.23359606);(323.0766924,0.4234737897);(325.0923425,0.4234737897);(327.1079926,0.4234737897);(419.0614363,0.3868689853);(421.0770864,0.3958071659);(445.0770864,0.8097621307);(445.0770864,0.4424486318);(449.072001,0.3139702764);(451.087651,0.3838036215);(451.087651,0.5060014829);(463.087651,3.237018776);(463.087651,11.04692208);(463.087651,0.9787647084);(481.0982157,19.12842347) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.584240391);(45.03403978,0.6698155948);(125.023869,4.601207646);(127.0395191,0.4908348641);(137.023869,0.3614257467);(145.0500838,3.049521202);(147.0657338,0.3877985095);(153.0187836,1.011360074);(163.0606485,3.699885931);(167.0344337,0.4046492025);(219.0293483,0.4390427819);(261.039913,0.4403199949);(269.0661278,0.3542707204);(275.0191776,0.4414633537);(277.0348276,0.4801381507);(287.0191776,0.6976192139);(289.0348276,1.89176258);(289.0348276,1.025222677);(301.0348276,21.09847307);(303.0504777,0.8918492974);(317.0297422,1.698000274);(319.0453923,45.45338202);(359.0403069,0.4878447684);(419.0614363,0.3737823791);(421.0770864,0.4823540565);(445.0770864,0.9148323236);(451.087651,0.6484715426);(451.087651,0.6882735349);(463.087651,1.284426796);(463.087651,2.141238918);(481.0982157,1.806492386) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,4.857409878);(45.03403978,1.148348414);(59.01330434,0.9611807146);(87.00821896,1.605381742);(89.02386902,1.09309473);(101.023869,0.962106635);(103.0395191,1.066003124);(109.0289544,1.723231932);(111.0446045,1.546675194);(125.023869,20.05026886);(137.023869,4.251270273);(139.0395191,4.720531691);(141.0187836,0.9253091291);(145.0500838,2.248243328);(147.0657338,2.204685251);(153.0187836,8.465469568);(163.0606485,1.708734935);(245.0449984,1.603814377);(261.039913,2.628177114);(263.0555631,0.8544611549);(271.0242629,1.028192841);(275.0191776,0.9164645543);(279.0504777,0.8808861725);(287.0191776,1.267092191);(289.0348276,1.587139933);(289.0348276,1.936812891);(301.0348276,13.45395983);(303.0504777,1.161735584);(319.0453923,10.68099268);(421.0770864,1.159693842);(423.0927364,1.302631433) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.7434204549);(56.99765427,1.497011813);(59.01330434,1.086358557);(73.0289544,1.268024892);(85.0289544,0.6156990275);(87.00821896,1.319743973);(89.02386902,2.641066403);(103.0395191,2.893959535);(119.0344337,0.5810780309);(133.0500838,2.130987932);(149.0449984,0.9372946323);(151.0031336,0.8575716025);(161.0449984,2.713217894);(163.0031336,0.5649337888);(177.039913,0.5737883368);(179.0555631,4.82503035);(193.0136983,0.6633579543);(297.0610424,0.6558993827);(299.0191776,0.521774883);(299.0191776,2.086669113);(317.0297422,22.62654582);(359.0403069,1.636300195);(375.0352216,0.9584401327);(389.0508716,0.74974418);(407.0614363,0.604238218);(421.0770864,1.589767355);(423.0927364,0.9299828582);(449.072001,1.195145015);(461.072001,7.816778533);(461.072001,0.5367791007);(479.0825657,32.17939003) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.327641484);(45.03403978,0.9654345035);(59.01330434,1.65393866);(71.01330434,1.09331286);(73.0289544,2.630572739);(103.0395191,1.247922444);(131.0344337,0.8818089092);(133.0500838,1.340204352);(151.0031336,2.159999807);(161.0449984,3.908916331);(165.0187836,1.123042086);(179.0555631,2.557306928);(193.0136983,1.142384654);(259.0242629,2.056139179);(273.0035275,1.125678182);(275.0191776,2.535401508);(289.0348276,2.826938031);(299.0191776,2.04761359);(299.0191776,7.64823072);(315.0140922,1.035795194);(317.0297422,38.67619609);(329.0297422,1.399231384);(359.0403069,1.46124064);(375.0352216,1.116039904);(419.0614363,1.199135268);(421.0770864,1.099272569);(423.0927364,0.8994572836);(449.072001,1.08892844);(461.072001,4.755711257);(461.072001,1.589081547);(479.0825657,4.407423459) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.702064441);(43.01838972,6.502317304);(45.03403978,1.953573664);(56.99765427,0.9480672951);(59.01330434,3.931389424);(71.01330434,1.636411501);(73.0289544,2.313882277);(89.02386902,1.564850626);(103.0395191,1.033134333);(107.0133043,1.0591672);(109.0289544,5.947507289);(123.008219,2.429641961);(125.023869,3.103434255);(131.0344337,1.00972245);(135.008219,5.096361281);(137.023869,2.07466612);(151.0031336,4.067031089);(161.0449984,1.516337372);(165.0187836,5.177936766);(193.0136983,2.740974924);(245.0086129,1.125866474);(247.0242629,1.13716498);(259.0242629,2.174169568);(261.039913,1.577160105);(273.0035275,1.413757979);(275.0191776,5.22710616);(287.0191776,0.9929117647);(299.0191776,1.977182883);(299.0191776,5.072129411);(315.0140922,3.176431147);(317.0297422,19.31764795) |
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