Resveratrol-glucoside-phosphate-glycerol
Showing entry for Resveratrol-glucoside-phosphate-glycerol
Identification
- PhytoHub ID
- PHUB001496
- Name
- Resveratrol-glucoside-phosphate-glycerol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 544.446
- Monoisotopic Mass
- 544.134577992
- Chemical Formula
- C23H29O13P
- IUPAC Name
- {[(2R,3S,4S,5R)-6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}(2,3-dihydroxypropoxy)phosphinic acid
- InChI Key
- HHGVITMJFMWHCT-MYCDQIJASA-N
- InChI Identifier
InChI=1S/C23H29O13P/c24-10-17(27)11-33-37(31,32)34-12-19-20(28)21(29)22(30)23(36-19)35-18-5-3-13(4-6-18)1-2-14-7-15(25)9-16(26)8-14/h1-9,17,19-30H,10-12H2,(H,31,32)/b2-1+/t17?,19-,20-,21+,22-,23?/m1/s1
- SMILES
[H]C(O)(CO)COP(O)(=O)OC[C@@]1([H])OC(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Resveratrol-glucoside-phosphate-glycerol
Calculated Properties
- Solubility (ALOGPS)
- 2.90e-01 g/l
- LogS (ALOGPS)
- -3.27
- LogP (ALOGPS)
- -0.08
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 11
- Polar Surface Area
- 215.82999999999996
- Refractivity
- 127.2099
- Polarizability
- 52.19023804656847
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9689647678483606
- pKa (strongest acidic)
- 1.8908325638864545
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Stilbene metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Resveratrol (trans-) | Polyphenols | Stilbenes | Not Available | Show Food Phytochemical |
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", "Dialkyl phosphates", "Hexose phosphates", "Hydrocarbon derivatives", "Monosaccharide phosphates", "O-glycosyl compounds", "Organic oxides", "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", "Alkyl phosphate", "Aromatic heteromonocyclic compound", "Benzenoid", "Dialkyl phosphate", "Glycosyl compound", "Hexose phosphate", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monosaccharide", "Monosaccharide phosphate", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organic phosphoric acid derivative", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Phosphoric acid ester", "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 | (57.0334912,1.049228089);(59.04914126,0.8489554299);(61.02840582,0.9672542796);(73.02840582,1.326270426);(75.04405588,6.181601971);(77.05970595,0.806735877);(107.0491413,0.6467953134);(123.0440559,1.471794655);(125.0597059,0.5532652995);(135.0440559,0.6464930396);(155.0103864,0.834832463);(171.005301,0.852584764);(173.0209511,0.9349629694);(185.0209511,0.9173350455);(211.075356,6.878825898);(229.0859207,22.70599128);(257.0420805,0.6373685977);(317.0632098,1.040401333);(355.1176147,0.5701742655);(371.1125294,0.9648099788);(373.1281794,4.439691735);(375.1438295,0.7224611945);(419.0737745,0.739903414);(421.0894246,1.131914273);(453.09451,1.113898264);(469.0894246,0.8217331469);(471.1050746,0.8470223974);(483.1050746,0.9798964429);(509.1207247,0.674633611);(527.1312894,9.430933076);(545.1418541,8.260378186) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.01784114,0.6738259105);(57.0334912,3.410421986);(59.04914126,1.195316938);(61.02840582,0.8008062379);(73.02840582,1.070908026);(75.04405588,5.770013288);(105.0334912,3.892605817);(107.0491413,2.147097831);(117.0334912,1.119127237);(119.0491413,0.800021807);(123.0440559,2.400503568);(133.0284058,0.5919583565);(135.0440559,1.512527228);(155.0103864,1.953761768);(171.005301,0.5129702555);(173.0209511,0.8381080856);(199.075356,0.8506480087);(201.0910061,1.641262648);(211.075356,9.976080454);(225.0546206,0.5594736649);(227.0702706,0.9502977511);(229.0859207,27.31833659);(299.0526451,0.6371881976);(317.0632098,0.6664509622);(373.1281794,2.542763702);(401.0632098,0.6301653488);(403.0788599,0.5045648678);(453.09451,1.164564776);(509.1207247,0.4939510396);(527.1312894,1.968592362);(545.1418541,0.4851473327) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,0.6755326598);(43.01784114,0.7275560617);(45.0334912,0.787822468);(55.01784114,1.220010945);(57.0334912,6.232271845);(59.04914126,2.441529834);(73.02840582,0.744703455);(75.04405588,8.038321276);(105.0334912,3.897971243);(107.0491413,1.410778438);(110.9841717,1.163267573);(117.0334912,0.7112515059);(119.0491413,0.9841067644);(123.0440559,3.443802649);(124.9998217,0.7016340495);(133.0284058,1.150070953);(135.0440559,1.21532377);(143.0338851,0.6091888134);(145.0495352,0.5734863304);(147.0651853,1.235128763);(183.0440559,0.6591931608);(199.075356,1.192840358);(201.0910061,1.383963667);(211.075356,4.631658127);(225.0546206,0.8059580351);(227.0702706,1.815999358);(229.0859207,20.07031916);(251.0914,0.6419319548);(373.1281794,2.185480484);(379.1751296,0.5790375119);(527.1312894,0.7628223165) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385292,1.812070816);(61.02950298,1.254486291);(62.96413945,1.326933182);(78.95905407,1.38223675);(89.0244176,0.6080030236);(152.9958335,4.809495735);(168.9907481,0.5684108393);(171.0063982,3.368367121);(209.0608031,2.847149778);(227.0713678,17.60650458);(239.0326129,0.9276019048);(243.0275276,1.132213406);(257.0431776,1.551262415);(269.0819325,1.139662511);(285.0768471,0.6491751871);(287.0537423,1.242095867);(303.0486569,0.8678475064);(315.0486569,1.21394618);(333.0592216,0.7994546211);(451.079957,3.752531656);(469.0905217,2.613104268);(511.1010864,0.8265508313);(513.1167365,2.08046915);(515.1323865,0.5680233726);(525.1167365,7.138828127);(543.1273012,18.30938096) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (59.01385292,0.8722207673);(62.96413945,2.69814275);(78.95905407,17.76936743);(80.97470413,1.416203818);(82.9903542,1.012932594);(96.96961875,0.6850113188);(98.98526882,0.8636119132);(122.9852688,1.284214431);(138.9801834,1.247333978);(152.9958335,4.025632773);(171.0063982,6.703109929);(185.0608031,0.9600962056);(199.0764532,1.033008431);(209.0608031,2.444065015);(213.0169629,1.272990566);(227.0713678,23.20023204);(269.0819325,0.6291960636);(315.0486569,0.9938463003);(451.079957,2.886888773);(469.0905217,3.449483067);(513.1167365,0.7812751458);(515.1323865,0.6324741355);(525.1167365,2.58072557);(543.1273012,1.17911631) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (62.96413945,5.644453257);(64.97978951,1.206591865);(78.95905407,24.6123329);(80.97470413,5.192231984);(82.9903542,1.29590649);(96.96961875,4.419871068);(98.98526882,1.928303928);(122.9852688,1.155024387);(152.9958335,2.875932233);(171.0063982,4.699326717);(185.0608031,1.154671647);(199.0764532,2.387542727);(209.0608031,2.583290675);(225.0557177,1.561620014);(227.0713678,19.2716962);(241.0118775,1.077844324) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Resveratrol (trans-) | Resveratrol-glucoside-phosphate-glycerol | B. cereus - NCTR 466 (in vitro) | Not Available | host metabolism | Not Available | Not Available | Not Available | C23H29O13P | 544.134577992 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|