Methyl allyl disulfide
precursor
Showing entry for Methyl allyl disulfide
Identification
- PhytoHub ID
- PHUB000761
- Name
- Methyl allyl disulfide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 120.23
- Monoisotopic Mass
- 120.006742606
- Chemical Formula
- C4H8S2
- IUPAC Name
- 3-(methyldisulfanyl)prop-1-ene
- InChI Key
- XNZOTQPMYMCTBZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
- SMILES
CSSCC=C
- Structure
Structure for Methyl allyl disulfide
Calculated Properties
- Solubility (ALOGPS)
- 6.62e-01 g/l
- LogS (ALOGPS)
- -2.26
- LogP (ALOGPS)
- 1.82
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 0.0
- Refractivity
- 36.2821
- Polarizability
- 13.142469096636114
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Allyl sulfur compounds
- Super-class
- Organosulfur compounds
- Sub-class
- Not Available
- Direct Parent Name
- Allyl sulfur compounds
- Alternative Parent Names
- ["Dialkyldisulfides", "Hydrocarbon derivatives", "Sulfenyl compounds"]
- External Descriptor Annotations
- ["organic disulfide"]
- Substituent Names
- ["Aliphatic acyclic compound", "Allyl sulfur compound", "Dialkyldisulfide", "Hydrocarbon derivative", "Organic disulfide", "Sulfenyl compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,9.6);(41.0,99.99);(42.0,3.6);(43.0,0.25);(45.0,8.1);(57.0,6.0);(64.0,1.5);(70.0,0.16);(71.0,4.3);(72.0,2.9);(73.0,8.7);(74.0,0.27);(79.0,5.2);(80.0,5.0);(85.0,2.6);(87.0,0.3);(120.0,71.6);(121.0,4.5);(122.0,6.3) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,9.6);(41.0,99.99);(42.0,3.6);(43.0,0.25);(45.0,8.1);(57.0,6.0);(64.0,1.5);(70.0,0.16);(71.0,4.3);(72.0,2.9);(73.0,8.7);(74.0,0.27);(79.0,5.2);(80.0,5.0);(85.0,2.6);(87.0,0.3);(120.0,71.6);(121.0,4.5);(122.0,6.3) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.612005776);(26.01510062,1.462612814);(27.02292522,4.438977108);(28.03074982,0.6238407607);(29.03857442,0.6258598953);(39.02292522,2.207815376);(40.03074982,7.584073058);(41.03857442,26.77749513);(42.04199366,0.9193212806);(42.04639902,3.482440351);(43.05422362,1.5914148);(44.97934602,4.55019184);(45.98717062,1.88065947);(46.99499522,12.62696709);(48.00281982,2.365403745);(48.99080742,0.560681207);(49.01064442,1.726034207);(72.00281982,1.30133202);(73.01064442,5.678414195);(74.01846902,1.636753142);(75.02629362,1.110664858);(77.95924062,0.6219711355);(78.96706522,5.662219609);(79.97488982,0.9237863502);(91.97488982,0.7762050385);(92.98271442,1.488149382);(93.99053902,0.6242752368);(103.9748898,0.7658716129);(104.9827144,1.2192768);(118.9983636,0.6607384394);(120.0061882,2.494548275) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.890010792);(27.02292522,4.229739393);(39.02292522,2.003058166);(40.03074982,6.379911162);(41.03857442,24.88265851);(42.04639902,2.983383202);(43.05422362,1.466271083);(44.97934602,4.147678365);(45.98717062,1.732731765);(46.99499522,11.56504949);(48.00281982,2.179347336);(49.01064442,1.558646781);(73.01064442,4.946800686);(74.01846902,1.507803771);(78.96706522,5.216816865);(92.98271442,1.37086084);(120.0061882,2.294032779) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.890010792);(27.02292522,4.229739393);(39.02292522,2.003058166);(40.03074982,6.379911162);(41.03857442,24.88265851);(42.04639902,2.983383202);(43.05422362,1.466271083);(44.97934602,4.147678365);(45.98717062,1.732731765);(46.99499522,11.56504949);(48.00281982,2.179347336);(49.01064442,1.558646781);(73.01064442,4.946800686);(74.01846902,1.507803771);(78.96706522,5.216816865);(92.98271442,1.37086084);(120.0061882,2.294032779) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.4398872396);(27.0234751,4.203564749);(29.03912516,0.019645906);(34.9955461,0.0148530454);(41.03912516,6.857908238);(46.9955461,1.130039929);(49.01119616,2.066001553);(58.9955461,0.0383938979);(64.95196703,0.0095448874);(73.01119616,0.9765090333);(75.02684622,2.911424125);(80.98326716,2.725969997);(94.99891722,1.302696825);(104.9832672,2.692113282);(121.0145673,74.61144729) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0619740048);(27.0234751,1.514630119);(29.03912516,0.0458728147);(34.9955461,0.2022745052);(41.03912516,32.20473185);(46.9955461,7.023764353);(49.01119616,2.302053842);(58.9955461,0.6066478352);(64.95196703,0.1200314901);(73.01119616,17.85068099);(75.02684622,8.075550755);(80.98326716,12.89374388);(94.99891722,0.8527150998);(104.9832672,2.539429442);(121.0145673,13.70589902) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.4897965552);(27.0234751,14.99653835);(29.03912516,0.1788621009);(34.9955461,0.2131739836);(41.03912516,38.44273699);(46.9955461,12.67934189);(49.01119616,6.431014422);(58.9955461,5.971082414);(64.95196703,0.3442149815);(73.01119616,3.610887251);(75.02684622,1.636272461);(80.98326716,4.61163914);(94.99891722,1.450313776);(104.9832672,8.148157002);(121.0145673,0.7959686765) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,1.565204292);(25.00782503,0.1959313256);(27.0234751,0.0118223303);(32.97989603,0.1228657521);(39.0234751,4.334144021);(44.97989603,3.567213218);(46.9955461,1.776261529);(56.97989603,0.0076203236);(68.97989603,0.0374755798);(70.9955461,1.408240995);(73.01119616,4.871245116);(78.9676171,24.97084971);(92.98326716,3.185052351);(102.9676171,2.208872935);(118.9989172,51.73720052) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.3624018019);(25.00782503,0.0716129939);(27.0234751,0.0538569737);(32.97989603,1.354845005);(39.0234751,4.055206163);(44.97989603,33.28648395);(46.9955461,19.95139779);(56.97989603,0.0764874145);(68.97989603,0.3208608062);(70.9955461,8.155569763);(73.01119616,25.52560099);(78.9676171,2.182531358);(92.98326716,0.2721781903);(102.9676171,1.953263505);(118.9989172,2.377703292) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.614830856);(25.00782503,0.5230547478);(27.0234751,0.0853059925);(32.97989603,6.880668766);(39.0234751,14.37448544);(44.97989603,17.31903279);(46.9955461,6.10195456);(56.97989603,1.351512326);(68.97989603,1.070337402);(70.9955461,20.4145657);(73.01119616,14.55428694);(78.9676171,9.884548967);(92.98326716,0.2322645697);(102.9676171,5.843460026);(118.9989172,0.7496909077) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (44.98044,57.23);(46.99609,77.74);(78.96817,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (44.98044,16.16);(46.99609,100.0);(70.99609,17.36) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (78.96817,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03858,13.91);(73.01065,72.32);(78.96707,100.0);(121.01402,15.26) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,28.24);(41.03858,41.94);(46.995,41.3);(73.01065,100.0);(78.96707,61.94) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,100.0);(41.03858,63.47);(44.97935,52.68);(46.995,62.45);(73.01065,50.3) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Onion | Vegetables, Onion-family | Publications | Show |
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