Pallidol
precursor
Showing entry for Pallidol
Identification
- PhytoHub ID
- PHUB000319
- Name
- Pallidol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 454.478
- Monoisotopic Mass
- 454.141638428
- Chemical Formula
- C28H22O6
- IUPAC Name
- (1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol
- InChI Key
- YNVJOQCPHWKWSO-ZBVBGGFBSA-N
- InChI Identifier
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1
- SMILES
[H][C@]12[C@@H](C3=C(O)C=C(O)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
Calculated Properties
- Solubility (ALOGPS)
- 5.64e-03 g/l
- LogS (ALOGPS)
- -4.91
- LogP (ALOGPS)
- 3.71
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 2
- Polar Surface Area
- 121.38000000000001
- Refractivity
- 127.94200000000001
- Polarizability
- 47.85622388938447
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.450553092421561
- pKa (strongest acidic)
- 9.07366583123471
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 76173
- PubChem
- 484757
- MetaboLights
- MTBLC76173
- Phenol-Explorer
- 588
- PeakForestCompound
- 000279
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Stilbenes
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Indanes
- Super-class
- Benzenoids
- Sub-class
- Not Available
- Direct Parent Name
- Indanes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Polyols"]
- External Descriptor Annotations
- ["carbopolycyclic compound", "polyphenol", "stilbenoid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homopolycyclic compound", "Hydrocarbon derivative", "Indane", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Polyol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (73.04679982,4.695241202);(165.0730123,0.5790789614);(357.1336627,0.6104995764);(383.1493119,0.9094008907);(384.1571365,1.11064601);(577.2256115,0.7516354429);(624.2177869,0.529404925);(626.2334361,0.7905341071);(628.2490853,0.5750960609);(639.2412607,0.6040814168);(640.2490853,0.9940504595);(641.2514566,0.5600076297);(641.2569099,1.454926631);(642.2592822,0.8198648061);(649.2651353,0.7447808611);(653.2569099,0.5926922852);(668.2439994,0.6250164489);(669.251824,2.43682061);(670.2542167,1.401362414);(670.2596486,2.777267988);(671.2537071,0.6634805949);(671.2620423,1.597562933);(671.2674732,1.193658545);(672.2615339,0.7564148508);(672.2698679,0.6868051606);(726.267874,0.6488851933);(727.2756986,15.66062539);(728.2779095,10.16375299);(729.2772622,5.47684516);(730.2778396,2.023791758);(731.2776812,0.6285722048) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (83.04968984,0.1316300663);(95.04968984,0.3386816358);(107.0496898,0.7572107752);(109.0289544,0.142460549);(109.0653399,0.3559238258);(213.0551691,0.3979857617);(215.0708192,0.3786769518);(217.0864693,0.1469219806);(239.0708192,0.8780910202);(241.0864693,0.9374366424);(243.1021193,0.4729865937);(343.097034,0.2397502497);(345.112684,0.739122442);(347.0919486,0.169738165);(347.1283341,0.6192771468);(349.1075986,0.1701674327);(357.0762985,0.1489897454);(359.0919486,0.4645746103);(361.1075986,1.713699359);(375.1232487,0.1316300663);(385.1075986,0.1383733906);(409.1075986,0.1979712007);(411.1232487,0.2044232232);(413.1388988,0.2574971301);(423.1232487,0.2705556509);(425.1388988,0.6241281438);(427.1181633,0.1448077181);(437.1388988,1.953588454);(437.1388988,3.913428249);(439.1181633,0.5969710215);(455.1494635,82.3633008) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (95.04968984,0.7065481191);(107.0496898,3.72312292);(109.0289544,3.809291963);(109.0653399,1.054651357);(111.0446045,1.348147042);(113.0602545,1.235567406);(135.0446045,0.8546017343);(213.0551691,3.471476209);(215.0708192,3.298451532);(217.0864693,1.036100582);(239.0708192,5.35323478);(241.0864693,8.496629649);(243.1021193,1.350129645);(343.097034,1.143562929);(345.112684,2.07755606);(347.0919486,2.006164832);(347.1283341,3.680621344);(349.1075986,4.544422909);(357.0762985,0.9045995095);(359.0919486,1.345020112);(361.1075986,3.84685821);(371.1283341,0.6492725737);(397.1075986,0.7041256989);(409.1075986,1.191511447);(411.1232487,2.360229021);(413.1388988,2.68968496);(423.1232487,0.7664587745);(425.1388988,4.557378637);(437.1388988,1.780609182);(437.1388988,3.721528166);(455.1494635,26.2924427) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (77.03912516,3.560799428);(79.05477522,1.99852074);(107.0496898,6.497381975);(109.0653399,2.400263757);(131.0496898,1.980022646);(135.0446045,1.641305636);(225.0915547,4.725203835);(239.0708192,5.041668058);(253.0864693,1.395081417);(343.097034,2.12751587);(345.112684,1.540315577);(347.0919486,1.891381643);(349.1075986,2.126013985);(357.0762985,1.303504622);(359.0919486,2.156598754);(361.1075986,4.212543323);(367.097034,3.64145898);(383.0919486,2.615555805);(385.1075986,1.297994486);(385.1439842,1.517761785);(395.0919486,1.540839178);(397.1075986,3.050783074);(409.1075986,4.874848572);(411.1232487,2.814368641);(413.1388988,3.443186239);(423.1232487,2.209329225);(423.1232487,2.166595843);(425.1388988,7.737082165);(437.1388988,4.364868439);(437.1388988,12.14893799);(439.1181633,1.978268316) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.0716952706);(67.01838972,0.0480970393);(83.01330434,0.0405909896);(93.03403978,1.712864322);(95.04968984,0.0689212035);(105.0340398,0.0736927725);(107.0133043,0.0326305261);(107.0496898,0.052494243);(213.0551691,0.1181913278);(239.0708192,0.1229120176);(345.112684,0.0865881738);(347.0919486,0.0495553072);(359.0919486,0.1036617488);(379.097034,0.0961541135);(381.112684,0.0682554424);(383.1283341,0.3730749221);(385.1075986,0.0273607806);(385.1439842,0.028906428);(407.0919486,0.0535870728);(409.1075986,0.0837786249);(409.1075986,0.0327360924);(411.1232487,0.0709777759);(411.1232487,0.2439906329);(421.1075986,0.1610104347);(421.1075986,0.0841790252);(423.1232487,0.1780322453);(423.1232487,0.1739850895);(427.1181633,0.0821695646);(435.1232487,2.275415113);(437.1025133,0.0826665058);(453.1338134,93.3018252) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (93.03403978,3.739222469);(105.0340398,0.2464804675);(107.0133043,0.694842577);(107.0496898,0.1754762161);(109.0289544,0.3028555054);(211.0395191,0.2655620735);(213.0551691,0.6782645557);(215.0708192,0.2234957978);(237.0551691,0.4393069612);(239.0708192,1.150425045);(241.0864693,0.3796862284);(343.097034,0.2133048718);(345.0762985,0.2120551925);(345.112684,0.6841440606);(347.0919486,0.2802804735);(359.0919486,0.4212149304);(379.097034,0.2143026446);(381.112684,0.2067599675);(383.1283341,0.369626495);(407.0919486,0.5145554499);(409.1075986,0.9909124332);(411.1232487,0.3683742455);(411.1232487,1.880891759);(421.1075986,0.5666751263);(421.1075986,0.9244993825);(423.1232487,0.6068365943);(423.1232487,0.6413781194);(427.1181633,0.3290944975);(435.1232487,5.00043627);(437.1025133,0.5348530783);(453.1338134,76.74418651) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.149055978);(63.0234751,1.107321803);(93.03403978,12.77157143);(105.0340398,4.764632286);(107.0133043,1.1735368);(107.0496898,2.764583498);(109.0289544,0.9692808398);(237.0551691,1.359304464);(239.0708192,3.151932537);(241.0864693,1.202192142);(341.0813839,3.372286414);(343.097034,2.289907065);(345.112684,2.924657876);(347.0919486,1.056093766);(357.0762985,3.359365665);(359.0919486,2.568649238);(379.097034,1.944428542);(383.1283341,4.469112421);(395.0919486,2.158529936);(407.0919486,1.802530473);(409.1075986,3.208575462);(409.1075986,2.073959776);(411.1232487,2.407031836);(411.1232487,7.198476034);(421.1075986,4.436298261);(421.1075986,2.341275662);(423.1232487,4.450593494);(423.1232487,3.146542514);(435.1232487,7.988977107);(437.1025133,1.407711118);(453.1338134,4.981585564) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape wine | Beverages, Alcoholic | Publications | Show | |
| Red wine | Beverages, Alcoholic | Publications | Show | |
| rhubarb root | Vegetables, Root vegetables | 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