Pallidol 3, 3''-diglucoside
precursor
Showing entry for Pallidol 3, 3''-diglucoside
Identification
- PhytoHub ID
- PHUB000331
- Name
- Pallidol 3, 3''-diglucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 778.76
- Monoisotopic Mass
- 778.247285272
- Chemical Formula
- C40H42O16
- IUPAC Name
- 2-{[(1R,8R,9R,16R)-6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- BYOGHJOVDNNJNN-OGXFPDPYSA-N
- InChI Identifier
InChI=1S/C40H42O16/c41-13-25-33(47)35(49)37(51)39(55-25)53-19-9-21-29(23(45)11-19)27(15-1-5-17(43)6-2-15)31-22-10-20(54-40-38(52)36(50)34(48)26(14-42)56-40)12-24(46)30(22)28(32(21)31)16-3-7-18(44)8-4-16/h1-12,25-28,31-52H,13-14H2/t25?,26?,27-,28-,31+,32+,33?,34?,35?,36?,37?,38?,39?,40?/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(OC3OC(CO)C(O)C(O)C3O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
- Structure
Structure for Pallidol 3, 3''-diglucoside
Calculated Properties
- Solubility (ALOGPS)
- 3.89e-01 g/l
- LogS (ALOGPS)
- -3.30
- LogP (ALOGPS)
- 1.52
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 8
- Polar Surface Area
- 279.67999999999995
- Refractivity
- 192.23080000000004
- Polarizability
- 78.49178481147291
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6789465892551747
- pKa (strongest acidic)
- 9.223314669730149
- Number of Rings
- 8
- 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
- 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 | (43.01838972,0.7694312826);(73.0289544,0.8054841565);(103.0395191,1.213032727);(105.0551691,0.3535543999);(133.0500838,0.526290759);(145.0500838,0.4881811977);(161.0449984,0.4535875233);(163.0606485,3.615441152);(181.0712131,0.6754105334);(403.1392927,0.3364820407);(435.1232487,0.5574019855);(437.1388988,2.778927666);(439.1545488,0.6299140958);(453.1338134,6.669709063);(455.1494635,0.8999106128);(581.1811575,0.568282473);(597.1760721,0.8641846774);(599.1917222,18.84069508);(601.2073723,0.5909730331);(615.1866368,0.4172793608);(617.2022869,20.41932329);(621.233587,0.4766326239);(623.2492371,0.4766326239);(625.2648871,0.4766326239);(685.2132455,0.6943430201);(717.2183309,0.4753381377);(743.2339809,0.68513326);(747.2288955,0.3189677829);(761.2445456,7.107140732);(761.2445456,5.370347054);(779.2551103,21.44533503) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.337360295);(45.03403978,0.6340879338);(107.0496898,0.6078390801);(109.0289544,1.654258448);(145.0500838,2.841357191);(161.0449984,0.5507515427);(163.0606485,5.485961989);(215.0708192,0.9060738058);(241.0864693,2.732224416);(373.0923425,0.596486516);(375.1079926,0.6643593123);(399.1079926,0.6672498984);(403.1392927,1.047249613);(437.1388988,6.820260726);(439.1545488,2.671850291);(453.1338134,19.11258357);(455.1494635,9.301080198);(505.1134719,0.9843185701);(509.1811575,0.7500284477);(511.1604221,0.5890052601);(511.1604221,0.5890052601);(521.144772,0.7255819611);(581.1811575,1.06219136);(599.1917222,18.98171706);(601.2073723,0.8480034948);(617.2022869,12.04000395);(673.2132455,0.9282796887);(685.2132455,0.7253146053);(761.2445456,0.9685361195);(761.2445456,1.653804353);(779.2551103,1.523175035) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,4.007858854);(45.03403978,1.087597372);(59.01330434,1.412155596);(71.01330434,0.9839409092);(87.00821896,2.58925162);(89.02386902,1.738511483);(91.03951908,1.38468367);(101.023869,1.089178858);(103.0395191,2.034086925);(145.0500838,2.494928667);(147.0657338,2.175053651);(159.0293483,0.9778000211);(161.0449984,1.904492712);(163.0606485,4.701950449);(241.0864693,1.003023937);(425.1388988,1.007864738);(435.1232487,0.9652051161);(437.1388988,6.162498767);(439.1545488,1.237704488);(453.1338134,30.19728132);(455.1494635,4.864428406);(483.1443781,1.09149932);(543.1655074,1.632651205);(599.1917222,11.41722822);(617.2022869,1.84851233);(621.233587,1.423024285);(623.2492371,1.423024285);(625.2648871,1.423024285);(689.2234162,1.265651633);(717.2183309,1.546467328);(761.2445456,2.909419557) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.8174466497);(56.99765427,0.494698573);(59.01330434,0.8989020865);(73.0289544,1.414856959);(87.00821896,0.5307633908);(89.02386902,2.584971879);(93.03403978,0.9126356467);(103.0395191,3.158730938);(119.0344337,0.6272611413);(133.0500838,2.390534388);(135.0657338,0.4858957027);(149.0449984,1.437213355);(161.0449984,2.059242204);(179.0555631,1.611366013);(435.1232487,0.5055424798);(451.1181633,0.8030088267);(477.1338134,0.6301000022);(493.128728,2.9487049);(507.1443781,0.5511301402);(523.1392927,2.579146389);(597.1760721,6.435853528);(615.1866368,14.6941714);(639.1866368,1.55039921);(657.1972015,1.602655555);(669.1972015,1.08512706);(673.1921161,0.9835214368);(687.2077662,0.7348063708);(747.2288955,1.67131064);(759.2288955,3.490626622);(759.2288955,3.323130252);(777.2394602,36.98624626) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.538207563);(45.03403978,0.9886580346);(59.01330434,1.662205849);(73.0289544,3.283822286);(93.03403978,0.7086997823);(101.023869,0.7638053205);(103.0395191,1.429614274);(131.0344337,1.38148068);(133.0500838,1.867140882);(161.0449984,4.715426484);(179.0555631,4.016983577);(435.1232487,3.060690732);(437.1388988,1.52324179);(451.1181633,2.576618099);(453.1338134,2.296740701);(465.1338134,1.852649733);(495.1443781,1.392386263);(511.1392927,1.892099569);(525.1549428,2.710244708);(585.1760721,2.17222601);(597.1760721,14.35974332);(599.1917222,1.716080892);(615.1866368,22.04853794);(627.1866368,0.7586824733);(657.1972015,1.839170547);(673.1921161,0.9222764059);(687.2077662,0.7145780545);(747.2288955,2.094009952);(759.2288955,3.512374326);(759.2288955,3.653194067);(777.2394602,5.548409687) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.598422803);(43.01838972,8.432501149);(45.03403978,1.868613582);(59.01330434,3.488445426);(71.01330434,1.204914299);(73.0289544,3.283898412);(89.02386902,1.766939989);(101.023869,1.06849793);(103.0395191,2.184802454);(105.0551691,1.030609546);(119.0344337,0.9964742601);(131.0344337,1.396887338);(133.0500838,0.908702681);(161.0449984,3.311831928);(163.0606485,0.9606457447);(179.0555631,1.48570927);(423.1232487,1.891500448);(425.1388988,1.452254603);(435.1232487,1.217858517);(437.1388988,1.169822311);(451.1181633,13.74574553);(453.1338134,9.230274152);(455.1494635,2.522832362);(493.128728,2.830250875);(495.1443781,9.740234542);(525.1549428,2.102464271);(583.1604221,1.891554567);(585.1760721,2.022009256);(597.1760721,2.814257613);(599.1917222,0.9460178484);(615.1866368,10.43502629) |
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