Sesamolin
precursor
Showing entry for Sesamolin
Identification
- PhytoHub ID
- PHUB001735
- Name
- Sesamolin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 370.357
- Monoisotopic Mass
- 370.10525292
- Chemical Formula
- C20H18O7
- IUPAC Name
- 5-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
- InChI Key
- ZZMNWJVJUKMZJY-AFHBHXEDSA-N
- InChI Identifier
InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
- SMILES
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC2=C(OCO2)C=C1
- Structure
Structure for Sesamolin
Calculated Properties
- Solubility (ALOGPS)
- 1.02e-01 g/l
- LogS (ALOGPS)
- -3.56
- LogP (ALOGPS)
- 2.21
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 64.61000000000001
- Refractivity
- 90.54600000000002
- Polarizability
- 37.625209187465984
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.7968570256106493
- pKa (strongest acidic)
- Not Available
- 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
- Benzodioxoles
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Benzodioxoles
- Alternative Parent Names
- ["Acetals", "Benzenoids", "Dialkyl ethers", "Furofurans", "Hydrocarbon derivatives", "Oxacyclic compounds", "Tetrahydrofurans"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Dialkyl ether", "Ether", "Furofuran", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Tetrahydrofuran"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (139.0389705,12.66315878);(217.0495352,1.301767);(219.0651853,1.178068829);(233.0808353,3.040585818);(339.0863146,2.453482986);(341.1019647,8.616536922);(343.1176147,2.632941076);(371.1125294,48.74883991) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (81.0334912,1.259148061);(109.0284058,1.844321123);(111.0440559,1.158171953);(139.0389705,11.98178619);(189.0546206,1.300681212);(191.0702706,3.253584336);(201.0546206,5.226943133);(203.0702706,4.566630231);(205.0859207,6.639037429);(207.1015708,2.218911402);(217.0495352,1.9129189);(221.0808353,1.490448936);(231.0287997,1.098524308);(233.0808353,10.29646569);(249.0757499,2.346173044);(323.0914,1.175911873);(339.0863146,1.080110453);(341.1019647,5.731699059);(343.1176147,1.930098048);(353.1019647,2.010282626);(355.0812292,1.163875211);(371.1125294,10.595184) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,3.704419799);(41.03857658,1.292920609);(51.02292652,2.576157676);(53.03857658,2.784358567);(67.01784114,1.839278317);(81.0334912,1.654710579);(83.04914126,3.611191499);(91.05422664,2.116449215);(93.06987671,2.197844303);(95.08552677,1.449453015);(97.02840582,2.295863448);(105.0334912,1.774594616);(107.0491413,3.928133219);(109.0284058,1.048677538);(109.0647913,1.670125922);(111.0440559,2.470555148);(111.0804414,1.393896952);(121.0284058,1.400460325);(123.0440559,1.664527504);(135.0440559,3.510200988);(137.0597059,4.719512132);(139.0389705,3.672167322);(139.075356,6.256555563);(141.0910061,2.151968967);(173.0597059,1.982679736);(189.0546206,1.430875253);(203.0702706,1.899384573);(217.0495352,2.817525333);(285.0757499,1.054861849);(327.1227001,1.121838258);(343.1176147,2.68380376) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.029503,3.475020065);(137.0244176,5.894744288);(323.0924972,3.803071337);(339.0874118,3.197250947);(341.1030618,2.030492799);(369.0979765,68.87253333) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00328823,1.574226491);(137.0244176,6.934036948);(187.0400677,4.075167064);(189.0557177,10.40143226);(201.0557177,5.463076395);(203.0713678,8.614366238);(205.0506323,2.774150368);(205.0870179,2.380191489);(219.0662824,2.315551859);(231.0662824,2.13289418);(321.0768471,1.199856521);(323.0924972,4.995104272);(339.0874118,5.719807169);(341.1030618,1.237161179);(351.0874118,5.202859061);(369.0979765,15.00768658) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00328823,1.058799477);(39.02402368,2.948325204);(41.03967374,1.334690775);(49.00837361,1.759981793);(51.02402368,1.409411483);(53.00328823,1.134242129);(53.03967374,1.929213059);(67.0189383,0.7341495298);(95.01385292,3.321094719);(109.029503,8.049327);(121.029503,6.655820803);(137.0244176,11.66306611);(149.0244176,3.398618491);(159.045153,3.026103296);(161.0244176,3.152376035);(161.0608031,1.089870902);(163.0400677,2.567443134);(175.0764532,1.006895979);(187.0400677,1.487905523);(189.0557177,1.74140933);(191.0713678,2.516624412);(201.0557177,2.853381504);(203.0713678,1.894904784);(293.0819325,0.7353142912);(307.061197,1.744010541);(309.0768471,3.213990699);(311.0924972,1.709505845);(323.0924972,1.202026336);(339.0874118,1.303437766);(341.1030618,1.601994293);(351.0874118,0.7889276775) |
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