Resveratrol 4'-glucoside
precursor
Showing entry for Resveratrol 4'-glucoside
Identification
- PhytoHub ID
- PHUB000339
- Name
- Resveratrol 4'-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 390.388
- Monoisotopic Mass
- 390.131467668
- Chemical Formula
- C20H22O8
- IUPAC Name
- (2S,4S,6R)-2-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- RUOKEYJFAJITAG-QBPIKYQOSA-N
- InChI Identifier
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17?,18+,19?,20-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)[C@@H](O)C1O
- Structure
Structure for Resveratrol 4'-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 6.64e-01 g/l
- LogS (ALOGPS)
- -2.77
- LogP (ALOGPS)
- 0.69
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 139.84
- Refractivity
- 99.59990000000002
- Polarizability
- 39.9810396072634
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092343686506
- pKa (strongest acidic)
- 8.657231291203523
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Stilbenes
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Stilbenes
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Stilbene glycosides
- Direct Parent Name
- Stilbene glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Resorcinols", "Secondary alcohols", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Resorcinol", "Secondary alcohol", "Stilbene glycoside", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.739936287);(73.0289544,0.6588564634);(85.0289544,0.3602404529);(103.0395191,0.8790141228);(105.0551691,0.3331223272);(107.0496898,1.413697211);(111.0446045,0.4524171396);(119.0496898,0.7939953642);(125.0602545,0.9784337705);(133.0500838,0.4890772627);(135.0446045,1.124061313);(145.0500838,0.52409307);(161.0449984,0.3427237733);(163.0606485,2.849604513);(181.0712131,0.4118176404);(211.0759046,11.52621435);(213.0915547,0.5880658929);(227.0708192,0.6401516308);(229.0864693,34.61634654);(233.1177694,0.4409559635);(235.1334195,0.4409559635);(237.1490695,0.4409559635);(255.0868632,0.6620742895);(257.1025133,0.3413125766);(265.0712131,1.536450974);(267.0868632,2.577874245);(281.1025133,0.5528702017);(329.1025133,0.3886236579);(355.1181633,0.9090584641);(373.128728,12.80753213);(391.1392927,19.17946645) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.371366863);(45.03403978,0.5786252551);(95.04968984,1.647872815);(107.0496898,5.436123339);(111.0446045,0.7591122495);(119.0496898,1.914415324);(125.0602545,0.4666405578);(135.0446045,3.443602578);(143.0496898,0.5975074674);(145.0500838,2.659794909);(145.0653399,0.3347469845);(147.0657338,0.3435295452);(163.0606485,3.176228694);(185.0602545,1.545427829);(187.0759046,1.06156963);(193.0653399,0.4464072461);(199.0759046,0.722119126);(211.0759046,19.558608);(227.0708192,1.537034757);(229.0864693,42.32294147);(247.0606485,0.9514156608);(249.0762985,0.906381329);(251.0555631,0.2864788776);(265.0712131,1.248148113);(267.0868632,0.9738817642);(269.0813839,0.4214617002);(329.1025133,0.3226124801);(355.1181633,0.616934795);(361.128728,0.5606857574);(373.128728,2.393977543);(391.1392927,1.394347332) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,5.242316982);(45.03403978,1.201033434);(59.01330434,0.979282653);(87.00821896,1.647157329);(89.02386902,1.122770209);(95.04968984,3.345013911);(101.023869,0.9812183802);(103.0395191,1.33382125);(107.0496898,7.529800672);(111.0446045,1.75923266);(119.0496898,5.53827339);(135.0446045,5.44842633);(141.0187836,0.9673887704);(143.0496898,1.354097922);(145.0500838,2.292903506);(145.0653399,1.234862883);(147.0657338,2.424457781);(185.0602545,3.260048743);(187.0759046,1.913406392);(193.0653399,1.091513333);(197.0602545,2.095155651);(199.0759046,3.112644479);(211.0759046,20.87951292);(213.0551691,1.172508336);(213.0915547,1.026287163);(227.0708192,1.865275446);(229.0864693,14.40306327);(233.1177694,1.270306149);(235.1334195,1.270306149);(237.1490695,1.270306149);(331.1181633,0.9676077574) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.777718826);(45.03403978,0.4525887019);(56.99765427,0.4425998999);(59.01330434,1.09755444);(71.01330434,0.5086246353);(73.0289544,1.303248013);(85.0289544,0.6260050165);(87.00821896,0.4230266734);(89.02386902,2.671869375);(101.023869,0.3922484742);(103.0395191,2.98918192);(119.0344337,0.4904258572);(133.0500838,2.048451308);(135.0657338,0.4705673181);(149.0449984,0.9452025175);(161.0449984,1.885981905);(179.0555631,1.406191002);(209.0602545,4.337356384);(225.0551691,0.3569017237);(227.0708192,26.37292611);(251.0708192,0.4840670255);(269.0813839,1.693673142);(271.097034,0.3683429589);(285.0762985,1.044695821);(287.0919486,0.3597148002);(299.0919486,0.7323364612);(315.0868632,0.4046521749);(329.1025133,0.4524788666);(359.1130779,1.553785987);(371.1130779,7.200204933);(389.1236426,35.70737773) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.826256491);(45.03403978,0.9616728519);(59.01330434,1.669130181);(71.01330434,0.6626546151);(73.0289544,2.885434409);(89.02386902,0.6449121445);(101.023869,0.7497424988);(103.0395191,1.435002445);(117.0551691,0.7701396827);(131.0344337,0.9685105868);(133.0500838,1.327103249);(161.0449984,3.545684551);(179.0555631,2.228718513);(183.0446045,0.8566681483);(185.0602545,2.275447595);(199.0759046,1.209560502);(209.0602545,5.50247737);(211.0759046,0.5619479655);(225.0551691,1.131473143);(227.0708192,48.63199184);(239.0708192,1.579337231);(253.0864693,0.5584639381);(269.0813839,0.7548548298);(269.0813839,0.7306176462);(285.0762985,1.222872051);(299.0919486,0.7396380163);(329.1025133,0.6917324154);(357.0974279,0.638623449);(359.1130779,1.649366306);(371.1130779,5.36834738);(389.1236426,5.221617956) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.465109777);(43.01838972,7.618047431);(45.03403978,1.796285765);(55.01838972,0.5227202869);(56.99765427,0.8767576856);(59.01330434,3.396708899);(71.01330434,1.370857544);(73.0289544,2.163147915);(89.02386902,1.1272309);(93.03403978,2.209678969);(103.0395191,0.6723011059);(109.0289544,3.032782324);(117.0340398,1.735643915);(131.0344337,0.9888699705);(133.0289544,0.8634343025);(157.0653399,1.288344804);(159.0446045,0.587152526);(161.0449984,0.7036379146);(169.0289544,1.092042763);(183.0446045,2.223084285);(185.0602545,4.812569512);(195.0446045,1.765196716);(197.023869,0.5110099726);(197.0602545,2.947026994);(209.0602545,9.994138349);(211.0395191,0.8995118218);(211.0759046,1.093760363);(225.0551691,3.994698051);(227.0708192,35.98412844);(239.0708192,0.7332579345);(267.0657338,0.5308627668) |
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