Pallidol 3-O-glucoside
precursor
Showing entry for Pallidol 3-O-glucoside
Identification
- PhytoHub ID
- PHUB000330
- Name
- Pallidol 3-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 616.619
- Monoisotopic Mass
- 616.19446185
- Chemical Formula
- C34H32O11
- IUPAC Name
- 2-(hydroxymethyl)-6-{[(1R,8R,9R,16R)-6,12,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol
- InChI Key
- LVYZAJNLNYSPIX-ARVGUIPYSA-N
- InChI Identifier
InChI=1S/C34H32O11/c35-13-24-31(41)32(42)33(43)34(45-24)44-19-11-21-28(23(40)12-19)26(15-3-7-17(37)8-4-15)29-20-9-18(38)10-22(39)27(20)25(30(21)29)14-1-5-16(36)6-2-14/h1-12,24-26,29-43H,13H2/t24?,25-,26-,29+,30+,31?,32?,33?,34?/m1/s1
- SMILES
[H][C@]12[C@@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
- Structure
Structure for Pallidol 3-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.07e-01 g/l
- LogS (ALOGPS)
- -3.76
- LogP (ALOGPS)
- 2.55
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 5
- Polar Surface Area
- 200.52999999999997
- Refractivity
- 160.08640000000003
- Polarizability
- 63.294777720280194
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6483953457011933
- pKa (strongest acidic)
- 9.142022780348515
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- 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
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Phenolic glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Alkyl glycosides", "Benzene and substituted derivatives", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Indanes", "Monosaccharides", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Hydrocarbon derivative", "Indane", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.6965164268);(73.0289544,0.6856761193);(85.0289544,0.3776697944);(103.0395191,0.9151728462);(107.0496898,0.4155746735);(133.0500838,0.5121614142);(145.0500838,0.5508634098);(163.0606485,2.987655128);(181.0712131,0.4309176244);(239.0708192,0.4679213161);(241.0864693,0.7495352888);(345.112684,0.4156146719);(347.1283341,0.367164776);(357.0762985,0.3861803349);(359.0919486,0.4085994961);(361.1075986,0.618014815);(437.1388988,9.840859956);(437.1388988,0.8772778983);(439.1545488,0.6157417725);(453.1338134,0.6085539951);(455.1494635,36.761423);(459.1807636,0.4617084749);(461.1964136,0.4617084749);(463.2120637,0.4617084749);(523.1604221,0.900400421);(555.1655074,0.4604545211);(581.1811575,0.9764603178);(585.1760721,0.5396789724);(587.1917222,0.4180593281);(599.1917222,15.60933904);(617.2022869,20.02138722) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.171148815);(93.03403978,0.6957995999);(107.0496898,1.5552765);(109.0289544,2.929267177);(145.0500838,2.784374282);(163.0606485,3.245794958);(213.0551691,1.470379052);(215.0708192,2.751709844);(239.0708192,2.578406632);(241.0864693,8.380457908);(243.1021193,1.081742722);(343.097034,1.54199734);(343.097034,0.7376810512);(345.112684,1.075643937);(347.0919486,0.8085394472);(347.1283341,2.221446392);(349.1075986,5.030412954);(357.0762985,1.206972228);(359.0919486,1.795864196);(361.1075986,1.441245685);(411.1232487,0.9091579126);(413.1388988,0.6285823542);(425.1388988,3.5861779);(437.1388988,11.15015744);(437.1388988,2.773522932);(453.1338134,1.276636416);(455.1494635,29.28025906);(509.144772,0.8135928367);(587.1917222,1.05853957);(599.1917222,2.747586979);(617.2022869,1.271625883) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,4.332772305);(45.03403978,1.480870144);(87.00821896,2.113839594);(107.0496898,4.066263643);(109.0653399,3.036626614);(145.0500838,2.97949567);(147.0657338,3.063607915);(239.0708192,1.855807832);(241.0864693,4.807806579);(243.1021193,1.527684339);(343.097034,3.066933639);(345.112684,1.78603211);(347.1283341,1.790999655);(349.1075986,4.84956291);(357.0762985,2.686757849);(359.0919486,1.9185318);(361.1075986,2.255414317);(409.1075986,2.473458538);(411.1232487,2.173215873);(423.1232487,1.983794701);(425.1388988,7.549311822);(435.1232487,2.533553673);(437.1388988,8.595033037);(437.1388988,4.00577104);(453.1338134,1.969440754);(455.1494635,12.99579328);(459.1807636,1.56615751);(461.1964136,1.56615751);(463.2120637,1.56615751);(555.1655074,1.702016927);(599.1917222,1.701130908) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.7539373803);(45.03403978,0.4470584953);(56.99765427,0.4388049709);(59.01330434,0.9932855072);(71.01330434,0.5040660819);(73.0289544,1.28337215);(85.0289544,0.6206878467);(87.00821896,0.4190368445);(89.02386902,2.637213493);(93.03403978,1.020327181);(101.023869,0.3866152343);(103.0395191,2.944936295);(119.0344337,0.5761100637);(133.0500838,2.014250911);(135.0657338,0.4693133921);(149.0449984,0.9295336701);(161.0449984,1.858485729);(179.0555631,1.379499045);(435.1232487,4.076860935);(435.1232487,1.168372456);(453.1338134,24.85463021);(477.1338134,0.4797343184);(495.1443781,1.669307025);(511.1392927,1.042020965);(525.1549428,0.7776302818);(541.1498574,0.3984975732);(555.1655074,0.4050137706);(583.1604221,0.4276972088);(585.1760721,1.529578424);(597.1760721,8.627946901);(615.1866368,34.86617564) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.5881987276);(43.01838972,2.641409356);(45.03403978,0.9781886164);(59.01330434,1.668588277);(71.01330434,0.6745828703);(73.0289544,2.720443345);(89.02386902,0.6564023683);(93.03403978,1.355831358);(101.023869,0.7920498484);(103.0395191,1.507080139);(117.0551691,0.769925405);(131.0344337,0.7989284028);(133.0500838,1.346092377);(161.0449984,3.605626259);(179.0555631,2.259047956);(359.0919486,0.8472588165);(411.1232487,1.264610848);(435.1232487,4.253122194);(435.1232487,4.894653779);(451.1181633,1.095650801);(453.1338134,44.82209162);(465.1338134,1.53615927);(495.1443781,0.8045554165);(495.1443781,0.7010338504);(511.1392927,1.333488796);(523.1392927,0.5812238362);(525.1549428,0.9140220378);(583.1604221,0.9848707591);(585.1760721,1.673743073);(597.1760721,6.669835349);(615.1866368,5.261284248) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.082627169);(43.01838972,7.269662711);(45.03403978,1.869320797);(56.99765427,0.9125137795);(59.01330434,2.955470407);(71.01330434,1.42661251);(73.0289544,1.881768997);(89.02386902,1.172684576);(93.03403978,5.766884126);(107.0496898,0.9588575315);(131.0344337,1.027804757);(239.0708192,0.8591964626);(341.0813839,1.810208361);(345.112684,0.9549259481);(359.0919486,2.49641104);(383.1283341,1.991769912);(395.0919486,0.9118772638);(407.0919486,0.973650697);(409.1075986,1.210371616);(411.1232487,0.8504957327);(411.1232487,2.196144528);(421.1075986,2.440209472);(423.1232487,4.052570221);(423.1232487,1.458783276);(425.1388988,2.298984738);(435.1232487,4.753103611);(435.1232487,8.03240565);(451.1181633,4.305719825);(453.1338134,27.27265109);(493.128728,0.8584350046);(523.1392927,0.9478781907) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Riesling wine | Beverages, Alcoholic | Publications | Show |
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