Sesamol
precursor
Showing entry for Sesamol
Identification
- PhytoHub ID
- PHUB001734
- Name
- Sesamol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 138.122
- Monoisotopic Mass
- 138.031694053
- Chemical Formula
- C7H6O3
- IUPAC Name
- 2H-1,3-benzodioxol-5-ol
- InChI Key
- LUSZGTFNYDARNI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
- SMILES
OC1=CC2=C(OCO2)C=C1
- Structure
Structure for Sesamol
Calculated Properties
- Solubility (ALOGPS)
- 7.73e+01 g/l
- LogS (ALOGPS)
- -0.25
- LogP (ALOGPS)
- 0.89
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 38.69
- Refractivity
- 33.805800000000005
- Polarizability
- 13.001343966680807
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.739368744943291
- pKa (strongest acidic)
- 9.794858956698127
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- 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
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Hydrocarbon derivatives", "Oxacyclic compounds"]
- External Descriptor Annotations
- ["benzodioxoles"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (23.99945142,1.308933657);(26.01510062,1.255514566);(27.02292522,0.986623701);(29.00219012,1.025087978);(53.00219012,0.9885897609);(55.01783932,1.189847346);(84.02057802,1.82835792);(86.03622722,1.235549904);(94.00492882,3.696500114);(94.04131312,3.636170147);(96.02057802,3.520098283);(97.02840262,1.341918892);(108.020578,7.799520598);(109.0284026,2.674212146);(109.9998429,1.270550412);(110.0362272,8.186006148);(121.9998429,1.581883613);(123.0076675,0.9896191598);(138.0311413,33.48676123);(139.0345415,2.691741621) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,2.141206441);(27.02292522,1.942681702);(29.00219012,1.36142516);(57.01550142,1.602405938);(71.03115062,1.416261524);(73.01041552,0.9495975243);(73.04679982,15.86429954);(74.04796012,1.357448404);(89.04171392,0.9175430298);(94.00492882,2.420033137);(95.01275342,1.511507082);(96.02057802,2.570842281);(97.02840262,2.719807484);(99.02606472,1.246443063);(108.020578,1.436380861);(109.0284026,2.163417179);(123.0260647,1.262074689);(138.0311413,4.74172577);(139.0389659,2.890082261);(149.0417139,1.540783227);(164.0651877,0.9891182201);(165.036628,3.237648421);(167.0158929,1.07869684);(180.0601018,2.170942852);(181.0679264,1.673511408);(182.075751,1.661869313);(194.0393667,1.335554415);(195.0471913,8.895883899);(196.0493403,1.371340462);(209.0628405,1.144090095);(210.0706651,3.818057343) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (23.99945142,1.308933657);(26.01510062,1.255514566);(27.02292522,0.986623701);(29.00219012,1.025087978);(53.00219012,0.9885897609);(55.01783932,1.189847346);(84.02057802,1.82835792);(86.03622722,1.235549904);(94.00492882,3.696500114);(94.04131312,3.636170147);(96.02057802,3.520098283);(97.02840262,1.341918892);(108.020578,7.799520598);(109.0284026,2.674212146);(109.9998429,1.270550412);(110.0362272,8.186006148);(121.9998429,1.581883613);(123.0076675,0.9896191598);(138.0311413,33.48676123);(139.0345415,2.691741621) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01838972,0.0200233411);(41.03912516,0.000008085);(43.01838972,0.0861393639);(44.99765427,0.1384856175);(47.01330434,0.0020478888);(51.0234751,0.0005633818);(53.03912516,0.0002106087);(55.01838972,0.0056683324);(65.03912516,0.0001900328);(67.01838972,0.0010787183);(69.03403978,0.000371962);(79.01838972,0.0008586678);(80.99765427,0.0010648436);(83.01330434,0.0016508282);(95.04968984,0.2486010864);(97.0289544,0.3139150015);(109.0289544,3.601865332);(113.023869,0.456860747);(139.0395191,95.12039616) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.004617298);(41.03912516,0.0009665248);(43.01838972,0.1979601647);(44.99765427,0.166141937);(47.01330434,0.0015908706);(51.0234751,0.0073721767);(53.03912516,0.0031446645);(55.01838972,0.0455486893);(65.03912516,0.0291283839);(67.01838972,0.0139839684);(69.03403978,0.0043337794);(79.01838972,0.2306797736);(80.99765427,0.0116562459);(83.01330434,0.0132948276);(95.04968984,0.6433382449);(97.0289544,0.7280611652);(109.0289544,7.3758069);(113.023869,0.3134176396);(139.0395191,90.20895675) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (31.01838972,0.3976913768);(41.03912516,0.1443053586);(43.01838972,1.936631377);(44.99765427,1.15701686);(47.01330434,0.3951087066);(51.0234751,4.874467561);(53.03912516,1.73951656);(55.01838972,4.185251373);(65.03912516,9.683794139);(67.01838972,2.714840056);(69.03403978,1.471074645);(79.01838972,9.393420474);(80.99765427,0.3498818539);(83.01330434,0.8649638156);(95.04968984,11.74437832);(97.0289544,5.535945322);(109.0289544,28.79723618);(113.023869,3.133395063);(139.0395191,11.48108096) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0047477778);(29.00273965,0.3269010829);(41.00273965,0.0483672123);(44.99765427,0.0005949094);(49.00782503,0.0005142324);(51.0234751,0.000105788);(53.00273965,0.0000611111);(63.0234751,0.0004782271);(65.00273965,0.0014083247);(67.01838972,0.0003311407);(77.00273965,0.0001356544);(80.99765427,0.0003814508);(93.03403978,0.4874004349);(95.01330434,0.0720050198);(107.0133043,0.9220695154);(111.008219,0.1892673178);(137.023869,97.9452308) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0351326841);(29.00273965,0.0670166796);(41.00273965,0.1601189112);(44.99765427,0.0051635901);(49.00782503,0.0595336573);(51.0234751,0.0074023435);(53.00273965,0.0008616082);(63.0234751,0.0089381318);(65.00273965,0.0607146165);(67.01838972,0.0117534176);(77.00273965,0.0040359791);(80.99765427,0.0173657129);(93.03403978,1.318261954);(95.01330434,1.982681286);(107.0133043,3.176428439);(111.008219,1.125404072);(137.023869,91.95918692) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.4855230264);(29.00273965,7.841751946);(41.00273965,5.324773308);(44.99765427,0.8747691721);(49.00782503,3.004641003);(51.0234751,1.525350429);(53.00273965,0.1544284162);(63.0234751,2.224131425);(65.00273965,4.115099725);(67.01838972,1.310162188);(77.00273965,0.4571085993);(80.99765427,1.394624289);(93.03403978,9.821901642);(95.01330434,15.39760858);(107.0133043,8.141741133);(111.008219,11.24241963);(137.023869,26.68396549) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (109.02841,48.63);(109.02841,48.63);(109.02841,48.63);(109.02841,48.63);(109.02841,48.63);(109.02841,48.63);(111.04406,29.11);(111.04406,29.11);(111.04406,29.11);(111.04406,29.11);(111.04406,29.11);(111.04406,29.11);(111.04406,29.11);(111.04406,29.11);(111.04406,29.11);(111.04406,29.11);(111.04406,29.11);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.00219,21.14);(43.01784,10.51);(55.01784,14.35);(55.01784,14.35);(63.02293,16.45);(65.00219,10.24);(65.03858,22.04);(67.01784,17.4);(67.01784,17.4);(69.03349,22.88);(69.03349,22.88);(79.01784,33.79);(79.01784,33.79);(79.01784,33.79);(81.03349,11.78);(81.03349,11.78);(93.03349,31.26);(93.03349,31.26);(93.03349,31.26);(95.01276,29.64);(95.01276,29.64);(95.01276,29.64);(95.01276,29.64);(95.01276,29.64);(95.01276,29.64);(95.04914,15.01);(95.04914,15.01);(95.04914,15.01);(95.04914,15.01);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(111.04406,27.23);(111.04406,27.23);(111.04406,27.23);(111.04406,27.23);(111.04406,27.23);(111.04406,27.23);(111.04406,27.23);(111.04406,27.23);(111.04406,27.23);(111.04406,27.23);(111.04406,27.23);(139.03897,30.12);(139.03897,30.12);(139.03897,30.12);(139.03897,30.12);(139.03897,30.12);(139.03897,30.12) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (137.02442,100.0);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (109.0295,41.98);(109.0295,41.98);(109.0295,41.98);(109.0295,41.98);(109.0295,41.98);(109.0295,41.98);(109.0295,41.98);(109.0295,41.98);(109.0295,41.98);(109.0295,41.98);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,100.0);(44.9982,16.22);(53.00329,13.35);(55.01894,21.76);(55.01894,21.76);(65.00329,54.22);(67.01894,68.61);(67.01894,68.61);(68.9982,14.39);(68.9982,14.39);(79.01894,27.37);(83.01385,14.55);(83.01385,14.55);(83.01385,14.55);(83.01385,14.55);(109.0295,64.2);(109.0295,64.2);(109.0295,64.2);(109.0295,64.2);(109.0295,64.2);(109.0295,64.2);(109.0295,64.2);(109.0295,64.2);(109.0295,64.2);(109.0295,64.2) |
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