Sesamolinol
precursor
Showing entry for Sesamolinol
Identification
- PhytoHub ID
- PHUB001736
- Name
- Sesamolinol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 372.373
- Monoisotopic Mass
- 372.120902984
- Chemical Formula
- C20H20O7
- IUPAC Name
- 4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol
- InChI Key
- OJVGWDJIYBTWDS-AFHBHXEDSA-N
- InChI Identifier
InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/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=CC(OC)=C(O)C=C1
- Structure
Structure for Sesamolinol
Calculated Properties
- Solubility (ALOGPS)
- 1.08e-01 g/l
- LogS (ALOGPS)
- -3.54
- LogP (ALOGPS)
- 2.15
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 75.61000000000001
- Refractivity
- 93.2232
- Polarizability
- 38.06024355872148
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.8123993276641217
- pKa (strongest acidic)
- 10.277612395629701
- Number of Rings
- 5
- 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
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "4-alkoxyphenols", "Acetals", "Alkyl aryl ethers", "Anisoles", "Benzodioxoles", "Dialkyl ethers", "Furofurans", "Hydrocarbon derivatives", "Methoxybenzenes", "Oxacyclic compounds", "Phenoxy compounds", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["Lignans", "methoxybenzene", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "4-alkoxyphenol", "Acetal", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzodioxole", "Dialkyl ether", "Ether", "Furofuran", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "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 | (123.0440559,13.92281608);(141.0546206,9.477984493);(203.0702706,0.987868618);(219.0651853,1.067613344);(221.0808353,1.300683042);(233.0808353,2.618049258);(251.0914,1.56605648);(341.1019647,2.362828716);(343.1176147,4.485878116);(345.1332648,2.15791782);(355.1176147,1.138497124);(373.1281794,39.36404554) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (69.0334912,1.197163419);(81.0334912,0.9614791364);(83.04914126,0.6923924827);(85.06479133,0.7184364653);(93.0334912,1.372963156);(95.04914126,4.453421845);(97.02840582,0.7223672679);(111.0440559,1.981130422);(113.0597059,1.560938494);(123.0440559,20.4658655);(141.0546206,5.082801006);(179.0702706,0.7852380698);(189.0546206,0.8902503873);(191.0702706,2.231724162);(201.0546206,3.657302815);(203.0702706,3.038801926);(205.0859207,4.547188222);(207.1015708,1.46258017);(219.0651853,0.6942657892);(233.0808353,7.179001617);(251.0914,2.237522395);(341.1019647,1.757709174);(343.1176147,2.959704493);(345.1332648,1.840159685);(355.1176147,1.38300102);(357.0968793,0.8020989745);(373.1281794,5.666142737) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.996632279);(49.00727645,0.8931081209);(51.02292652,3.077590444);(53.03857658,1.69496033);(67.01784114,2.140164616);(69.0334912,1.676034708);(79.01784114,1.694841617);(81.0334912,2.214270631);(83.04914126,7.605515264);(91.05422664,1.617385259);(93.06987671,1.542787931);(95.08552677,1.031320318);(105.0334912,1.530684383);(107.0491413,3.388228567);(109.0647913,1.317301887);(111.0440559,1.375119603);(111.0804414,1.079039375);(121.0284058,1.040875703);(123.0440559,8.491074911);(125.0233204,1.374141194);(135.0440559,2.484482683);(137.0597059,3.463871235);(139.075356,4.937904085);(141.0546206,1.586298263);(141.0910061,2.353427855);(163.0389705,0.8612919034);(187.075356,1.601803217);(203.0702706,2.264126856);(233.0808353,1.255872153);(341.1019647,0.8573300239);(345.1332648,1.315443971) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.029503,3.381812714);(139.0400677,5.176457573);(203.0713678,1.814545008);(249.0768471,3.590740531);(341.1030618,2.116916705);(371.1136265,65.42657586) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00328823,1.114186204);(97.02950298,2.037371604);(99.04515304,2.363711569);(103.0764532,0.9581418877);(107.0138529,0.9565628609);(111.045153,1.070391029);(121.029503,0.7177942244);(123.0087675,1.235431003);(139.0400677,3.530612792);(187.0400677,3.26262405);(189.0557177,8.695769526);(201.0557177,4.408390021);(203.0713678,7.981454715);(205.0870179,2.073343009);(207.0662824,1.951807976);(219.0662824,1.499295996);(221.0819325,1.695759411);(231.0662824,1.903706981);(249.0768471,5.543706749);(297.0768471,1.082109845);(313.0717617,1.592424096);(325.1081472,1.668502902);(327.0874118,1.073793571);(339.0874118,1.081822737);(341.1030618,3.752717033);(343.1187119,1.458695474);(353.1030618,2.868171306);(355.0823264,2.95631963);(371.1136265,9.74205898) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.02402368,1.67326549);(53.00328823,1.787155931);(53.03967374,1.263743217);(55.0189383,3.034462834);(79.0189383,2.598506518);(81.03458836,2.444934693);(95.01385292,2.786768397);(97.02950298,1.316511578);(107.0138529,1.634903026);(109.029503,1.794000538);(111.045153,3.096843126);(121.029503,4.804334649);(123.0087675,3.021889081);(139.0400677,5.575851165);(149.0244176,3.243213734);(159.045153,2.297940278);(163.0400677,1.80311464);(165.0557177,1.378150173);(187.0400677,1.677578707);(189.0557177,1.883730378);(191.0713678,1.22958382);(201.0557177,3.156866447);(203.0713678,1.783270559);(207.0662824,1.254348925);(219.0662824,2.580419356);(249.0768471,4.361986253);(297.0768471,1.374100505);(299.0924972,1.637652197);(311.0924972,1.963735314);(327.0874118,2.606094696);(341.1030618,1.587354769) |
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