Schisandrol B
precursor
Showing entry for Schisandrol B
Identification
- PhytoHub ID
- PHUB002681
- Name
- Schisandrol B
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 416.47
- Monoisotopic Mass
- 416.183503242
- Chemical Formula
- C23H28O7
- IUPAC Name
- (9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol
- InChI Key
- ZWRRJEICIPUPHZ-SFDCACGMSA-N
- InChI Identifier
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1
- SMILES
[H][C@@]1(C)CC2=CC3=C(OCO3)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2C[C@@]1(C)O
- Structure
Structure for Schisandrol B
Calculated Properties
- Solubility (ALOGPS)
- 2.60e-02 g/l
- LogS (ALOGPS)
- -4.21
- LogP (ALOGPS)
- 3.37
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 75.61000000000001
- Refractivity
- 111.07539999999996
- Polarizability
- 44.19740903644124
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.956458302161189
- pKa (strongest acidic)
- 14.639555779238249
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Miscellaneous phytochemical metabolites
- Metabolite Class
- Miscellaneous phytochemical metabolites
- Metabolite Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.083857507);(43.05477522,0.0793817435);(47.01330434,0.1879109186);(57.03403978,0.0922320809);(217.0864693,0.1207932818);(235.097034,0.0713754916);(343.1545488,0.074890142);(345.1338134,0.4699816496);(351.1596342,0.5789028792);(353.1752843,0.8283933012);(355.1909343,0.1011516735);(357.1338134,0.4131733476);(359.1494635,0.4955946819);(367.1545488,0.4394492165);(367.1545488,2.277371628);(369.1701989,0.4116842113);(369.1701989,2.967270277);(371.1494635,0.1241583258);(371.185849,0.2649791191);(373.201499,0.1167553122);(381.1701989,0.5601885009);(383.1494635,0.1937527233);(383.1494635,1.679872866);(385.1651135,2.653770045);(385.1651135,0.6384698967);(387.1807636,4.151283511);(399.1807636,0.1191912289);(399.1807636,39.663178);(401.1600281,0.2123043269);(401.1600281,1.298938785);(417.1913283,38.62974333) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (183.1021193,0.630638197);(191.0708192,0.6152293687);(311.1283341,0.5879071267);(313.1439842,0.4906237538);(329.1388988,0.6384157184);(331.1545488,0.5463358278);(345.1338134,5.191497599);(351.1596342,0.9374682111);(353.1388988,0.7849343969);(353.1752843,1.435193345);(355.1909343,1.580781244);(357.1338134,5.119794372);(359.1494635,3.399288428);(367.1545488,1.113016417);(367.1545488,3.565264626);(369.1701989,0.5847843391);(369.1701989,4.692937438);(371.1494635,1.14606039);(371.1494635,1.011467351);(371.185849,0.7576154164);(373.1651135,1.59862812);(375.1807636,1.203867751);(381.1701989,0.4906612222);(383.1494635,0.5458665093);(383.1494635,3.459642304);(385.1651135,3.697112708);(385.1651135,1.295506651);(387.1807636,3.330668207);(399.1807636,28.09728988);(401.1600281,1.688587273);(417.1913283,19.76291581) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (269.0813839,1.325700931);(271.097034,1.388914979);(273.112684,3.766982642);(283.1334195,4.675652028);(285.1490695,1.807743873);(297.112684,1.812074025);(299.1283341,3.144328905);(299.1283341,1.675039493);(301.1439842,1.353718429);(309.112684,5.071732318);(311.1283341,2.53957012);(313.1439842,5.520308054);(327.1232487,2.861637315);(339.1596342,6.043361128);(351.1596342,2.929144636);(353.1388988,1.948506914);(353.1752843,4.892312619);(355.1545488,6.071390294);(355.1909343,1.332997885);(357.1701989,1.282882027);(367.1545488,1.623541289);(367.1545488,5.795290569);(369.1701989,1.516920581);(369.1701989,9.307890664);(371.1494635,4.052134599);(383.1494635,1.445788169);(383.1494635,8.889523958);(385.1651135,1.472425397);(387.1807636,1.340799707);(399.1807636,1.70573026);(401.1600281,1.405956193) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1950353519);(31.01838972,0.2471515477);(44.99765427,0.5153840864);(47.01330434,0.1027384218);(55.01838972,0.0765347708);(57.03403978,0.060887635);(329.1388988,0.1781304265);(343.1181633,0.0728090931);(351.1596342,0.3842186985);(353.1388988,0.0769329099);(353.1752843,0.1652513821);(355.1545488,0.075854472);(359.1494635,0.0741968666);(365.1388988,0.1935545557);(367.1545488,0.3275485356);(367.1545488,0.3536037821);(367.1545488,0.2364936631);(369.1338134,0.210298295);(369.1701989,1.25271827);(371.1494635,0.1581310455);(371.185849,0.3371367294);(373.1651135,0.1021183189);(381.1338134,0.9120855297);(383.1494635,1.119259583);(383.1494635,0.3157197441);(385.1651135,1.76951576);(397.1651135,0.1430925133);(397.1651135,12.24596703);(399.1443781,0.6773076182);(399.1443781,2.545255781);(415.1756782,74.87506758) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,1.367918894);(327.1232487,0.8103946542);(329.1388988,1.005683769);(343.1181633,0.304619356);(351.1596342,0.9376418613);(353.1388988,1.760760253);(353.1752843,0.8788819497);(355.1545488,1.453669583);(355.1545488,0.4850316259);(357.1338134,0.8349356603);(359.1494635,0.3702374321);(365.1388988,0.4033485915);(367.1545488,1.390668244);(367.1545488,2.052436581);(367.1545488,1.759886465);(369.1338134,0.4346144068);(369.1338134,5.464481219);(369.1701989,4.351299813);(371.185849,0.4315230485);(373.128728,0.2612941685);(381.1338134,2.864835719);(383.1130779,1.402118312);(383.1130779,0.2805032956);(383.1494635,3.52904423);(383.1494635,1.158994002);(385.1651135,6.421160939);(397.1651135,3.735120474);(397.1651135,9.295539943);(399.1443781,4.377070317);(399.1443781,13.81556977);(415.1756782,26.36071542) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,2.9786099);(44.99765427,1.069266541);(55.01838972,4.576247547);(57.03403978,2.455852115);(85.0289544,2.241763213);(271.097034,1.270545091);(273.112684,1.451695973);(281.1177694,1.853667391);(283.097034,2.82250388);(283.1334195,3.564964657);(285.112684,4.134022686);(295.097034,2.001573945);(297.112684,5.913944812);(299.1283341,3.457361449);(299.1283341,1.298530392);(311.0919486,1.149986833);(311.0919486,1.326988155);(311.1283341,1.662092041);(313.1075986,7.319055146);(313.1075986,6.272870128);(313.1439842,1.009328636);(325.1075986,3.654880224);(327.1232487,7.01401168);(329.1388988,4.311985273);(339.1232487,1.791545882);(343.1181633,3.715354076);(357.1338134,2.540616795);(369.1338134,10.82086752);(383.1130779,3.247225446);(383.1494635,1.160909691);(399.1443781,1.911732883) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(399.18022,20.05);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0);(417.19078,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (331.11761,8.35);(331.11761,8.35);(331.11761,8.35);(331.11761,8.35);(367.154,9.07);(367.154,9.07);(367.154,9.07);(367.154,9.07);(367.154,9.07);(371.1853,8.43);(371.1853,8.43);(371.1853,8.43);(371.1853,8.43);(371.1853,8.43);(371.1853,8.43);(371.1853,8.43);(373.16456,10.08);(373.16456,10.08);(373.16456,10.08);(373.16456,10.08);(373.16456,10.08);(373.16456,10.08);(373.16456,10.08);(373.16456,10.08);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(399.18022,100.0);(415.17513,16.18);(415.17513,16.18);(415.17513,16.18);(415.17513,16.18);(415.17513,16.18);(415.17513,16.18);(415.17513,16.18);(415.17513,16.18);(415.17513,16.18);(415.17513,16.18);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51);(417.19078,86.51) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784,8.25);(57.03349,8.02);(101.05971,8.22);(181.08592,17.07);(181.08592,17.07);(253.08592,17.34);(257.11722,17.53);(267.10157,18.35);(269.11722,17.32);(269.11722,17.32);(271.09649,11.7);(271.09649,11.7);(271.09649,11.7);(287.12779,11.02);(287.12779,11.02);(287.12779,11.02);(311.12779,13.31);(311.12779,13.31);(313.14344,10.58);(313.14344,10.58);(327.1227,29.06);(331.11761,10.54);(331.11761,10.54);(331.11761,10.54);(331.11761,10.54);(331.154,16.58);(331.154,16.58);(331.154,16.58);(333.13326,13.21);(333.13326,13.21);(341.13835,9.48);(353.13835,36.9);(353.13835,36.9);(353.13835,36.9);(353.13835,36.9);(355.154,30.57);(355.154,30.57);(355.154,30.57);(355.154,30.57);(357.13326,8.6);(357.13326,8.6);(367.154,78.29);(367.154,78.29);(367.154,78.29);(367.154,78.29);(367.154,78.29);(369.16965,55.41);(369.16965,55.41);(369.16965,55.41);(369.16965,55.41);(369.16965,55.41);(369.16965,55.41);(369.16965,55.41);(371.1853,53.45);(371.1853,53.45);(371.1853,53.45);(371.1853,53.45);(371.1853,53.45);(371.1853,53.45);(371.1853,53.45);(373.16456,15.83);(373.16456,15.83);(373.16456,15.83);(373.16456,15.83);(373.16456,15.83);(373.16456,15.83);(373.16456,15.83);(373.16456,15.83);(383.14891,100.0);(383.14891,100.0);(383.14891,100.0);(383.14891,100.0);(383.14891,100.0);(383.14891,100.0);(383.14891,100.0);(383.14891,100.0);(397.16456,20.15);(397.16456,20.15);(397.16456,20.15);(397.16456,20.15);(397.16456,20.15);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(399.18022,26.84);(415.17513,57.45);(415.17513,57.45);(415.17513,57.45);(415.17513,57.45);(415.17513,57.45);(415.17513,57.45);(415.17513,57.45);(415.17513,57.45);(415.17513,57.45);(415.17513,57.45) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (327.1238,5.46);(327.1238,5.46);(327.1238,5.46);(327.1238,5.46);(369.13436,3.98);(369.13436,3.98);(369.13436,3.98);(369.13436,3.98);(369.13436,3.98);(369.13436,3.98);(369.13436,3.98);(369.13436,3.98);(369.13436,3.98);(369.13436,3.98);(369.13436,3.98);(369.13436,3.98);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(371.15001,16.45);(383.15001,26.61);(383.15001,26.61);(383.15001,26.61);(383.15001,26.61);(383.15001,26.61);(383.15001,26.61);(383.15001,26.61);(383.15001,26.61);(385.16566,9.89);(385.16566,9.89);(385.16566,9.89);(385.16566,9.89);(385.16566,9.89);(385.16566,9.89);(385.16566,9.89);(385.16566,9.89);(385.16566,9.89);(387.18131,17.31);(387.18131,17.31);(387.18131,17.31);(387.18131,17.31);(387.18131,17.31);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(399.14493,12.1);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0);(415.17623,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,24.37);(55.01894,40.84);(71.01385,13.83);(71.01385,13.83);(71.01385,13.83);(97.0295,18.39);(127.04007,12.7);(127.04007,12.7);(127.04007,12.7);(127.04007,12.7);(127.04007,12.7);(129.05572,10.24);(129.05572,10.24);(269.11832,24.09);(271.09758,20.31);(289.14453,33.89);(327.1238,12.81);(327.1238,12.81);(327.1238,12.81);(327.1238,12.81);(329.13945,11.94);(329.13945,11.94);(341.13945,42.66);(341.13945,42.66);(341.13945,42.66);(341.13945,42.66);(341.13945,42.66);(341.13945,42.66);(341.13945,42.66);(353.13945,91.91);(353.13945,91.91);(353.13945,91.91);(353.13945,91.91);(353.13945,91.91);(353.13945,91.91);(353.13945,91.91);(353.13945,91.91);(353.13945,91.91);(355.11871,11.04);(355.11871,11.04);(355.11871,11.04);(355.11871,11.04);(357.13436,18.28);(357.13436,18.28);(357.13436,18.28);(357.13436,18.28);(357.13436,18.28);(357.13436,18.28);(357.13436,18.28);(365.13945,28.92);(365.13945,28.92);(365.13945,28.92);(365.13945,28.92);(365.13945,28.92);(365.13945,28.92);(367.1551,14.66);(367.1551,14.66);(367.1551,14.66);(369.13436,64.89);(369.13436,64.89);(369.13436,64.89);(369.13436,64.89);(369.13436,64.89);(369.13436,64.89);(369.13436,64.89);(369.13436,64.89);(369.13436,64.89);(369.13436,64.89);(369.13436,64.89);(369.13436,64.89);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(371.15001,51.93);(381.13436,100.0);(381.13436,100.0);(381.13436,100.0);(381.13436,100.0);(381.13436,100.0);(381.13436,100.0);(383.11363,35.81);(383.11363,35.81);(383.11363,35.81);(383.11363,35.81);(383.11363,35.81);(385.16566,16.09);(385.16566,16.09);(385.16566,16.09);(385.16566,16.09);(385.16566,16.09);(385.16566,16.09);(385.16566,16.09);(385.16566,16.09);(385.16566,16.09);(387.18131,10.97);(387.18131,10.97);(387.18131,10.97);(387.18131,10.97);(387.18131,10.97);(395.15001,46.81);(395.15001,46.81);(395.15001,46.81);(395.15001,46.81);(395.15001,46.81);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(399.14493,43.98);(413.16058,20.53);(413.16058,20.53);(413.16058,20.53);(413.16058,20.53);(413.16058,20.53);(413.16058,20.53);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37);(415.17623,12.37) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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