Sesaminol
precursor
Showing entry for Sesaminol
Identification
- PhytoHub ID
- PHUB001733
- Name
- Sesaminol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 370.357
- Monoisotopic Mass
- 370.10525292
- Chemical Formula
- C20H18O7
- IUPAC Name
- 6-[(1S,4S)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol
- InChI Key
- KQRXQIPRDKVZPW-ZACCDXADSA-N
- InChI Identifier
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12?,13?,19-,20-/m1/s1
- SMILES
OC1=CC2=C(OCO2)C=C1[C@H]1OCC2C1CO[C@@H]2C1=CC2=C(OCO2)C=C1
- Structure
Structure for Sesaminol
Calculated Properties
- Solubility (ALOGPS)
- 3.53e-01 g/l
- LogS (ALOGPS)
- -3.02
- LogP (ALOGPS)
- 1.98
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 75.61000000000001
- Refractivity
- 91.72670000000001
- Polarizability
- 37.442370446237824
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.7751975564756726
- pKa (strongest acidic)
- 9.352988645058153
- Number of Rings
- 6
- 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
- Polyphenols
- Class
- Lignans
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Furanoid lignans
- Super-class
- Lignans, neolignans and related compounds
- Sub-class
- Not Available
- Direct Parent Name
- Furanoid lignans
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Benzodioxoles", "Dialkyl ethers", "Furofuran lignans", "Furofurans", "Hydrocarbon derivatives", "Oxacyclic compounds", "Oxolanes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Dialkyl ether", "Ether", "Furanoid lignan", "Furofuran", "Furofuran lignan skeleton", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxolane"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (139.0389705,1.437794533);(149.0233204,2.78006342);(201.0546206,1.29888956);(203.0702706,1.368489902);(217.0495352,1.281534427);(219.0651853,1.210873326);(233.0808353,4.266003811);(339.0863146,2.702957894);(341.1019647,9.188048007);(343.1176147,2.814298868);(353.1019647,2.513331288);(371.1125294,50.22962521) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (81.0334912,0.8046935635);(149.0233204,1.302195849);(151.0389705,0.8785243519);(201.0546206,2.349375722);(203.0702706,3.553796553);(205.0859207,2.781417542);(215.0338851,2.417588837);(217.0495352,2.774034624);(219.0651853,2.40492403);(221.0808353,4.722674082);(231.0287997,1.401399319);(231.0651853,0.9412659488);(233.0808353,6.260425093);(235.0600999,1.400416483);(249.0757499,3.22850402);(323.0914,1.542102956);(325.1070501,1.521188558);(339.0863146,1.847634619);(341.1019647,10.21465614);(343.1176147,4.179488667);(353.1019647,5.800888042);(355.0812292,2.202682361);(371.1125294,16.03790409) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.824772662);(51.02292652,14.23015149);(53.03857658,4.500277192);(83.04914126,1.260381753);(91.05422664,1.37920261);(93.06987671,1.45768904);(95.08552677,0.8742134872);(105.0334912,5.642777106);(107.0491413,3.921588785);(109.0647913,2.619700405);(111.0804414,1.761542326);(113.0960915,0.9214991439);(121.0284058,5.553142254);(123.0440559,4.079473308);(125.0597059,1.251341234);(127.075356,0.9379504616);(135.0440559,3.052847236);(137.0597059,2.75778977);(139.0389705,0.8470803411);(139.075356,3.362852212);(141.0910061,1.567673382);(149.0233204,4.671121517);(151.0389705,1.014715029);(155.0702706,1.351949965);(157.0859207,1.446023334);(201.0546206,1.024550941);(285.0757499,0.6798231218);(325.1070501,1.82402044);(327.1227001,0.7858106629);(339.0863146,1.138476776);(343.1176147,2.004816059) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.029503,3.414146246);(137.0244176,6.977004848);(323.0924972,3.760119875);(339.0874118,3.19681344);(341.1030618,2.232245637);(369.0979765,67.68100856) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.02402368,1.245222557);(17.00328823,1.707406315);(137.0244176,6.694473171);(189.0557177,5.581106497);(203.0713678,3.828362525);(205.0506323,4.834505801);(219.0662824,4.308281287);(321.0768471,1.597036967);(323.0924972,7.944488612);(339.0874118,7.738120362);(341.1030618,3.826604307);(351.0874118,6.948768699);(353.0666763,1.455816026);(369.0979765,23.36099457) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00328823,0.8817127779);(49.00837361,0.8124962833);(51.02402368,1.256447673);(53.03967374,2.922033158);(95.01385292,3.670523002);(97.02950298,0.8011495306);(107.0138529,0.8630564481);(109.029503,1.545629771);(111.0087675,2.683141658);(121.029503,7.400131248);(137.0244176,17.89181702);(149.0244176,4.925835081);(151.0400677,0.8119890738);(165.0193322,1.873150857);(175.0764532,2.166868989);(189.0557177,4.562661759);(191.0713678,2.249184979);(203.0713678,0.8519310096);(205.0506323,0.8261971599);(269.0819325,1.118062741);(293.0819325,1.25707467);(307.061197,4.430702257);(309.0768471,4.768033631);(311.0924972,2.960639392);(321.0768471,0.965222142);(337.0717617,1.083078768);(339.0874118,1.058920155);(341.1030618,2.001303096);(351.0874118,1.19240524);(353.0666763,0.7812974232) |
Food Sources
No food source information available
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