Diallyl disulfide
precursor
Showing entry for Diallyl disulfide
Identification
- PhytoHub ID
- PHUB000755
- Name
- Diallyl disulfide
- Systematic Name
- Not Available
- Synonyms
- 2-propenyl disulphide
- 3-(allyldisulfanyl)-1-propene
- 3,3'-disulfanediylbis(prop-1-ene)
- 3,3'-dithiobis(prop-1-ene)
- 4,5-dithia-1,7-octadiene
- Allyl disulfide
- DADS
- Diallyl disulphide
- CAS Number
- 2179-57-9
- Average Mass
- 146.27
- Monoisotopic Mass
- 146.02239267
- Chemical Formula
- C6H10S2
- IUPAC Name
- 3-(prop-2-en-1-yldisulfanyl)prop-1-ene
- InChI Key
- PFRGXCVKLLPLIP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
- SMILES
C=CCSSCC=C
- Structure
Structure for Diallyl disulfide
Calculated Properties
- Solubility (ALOGPS)
- 1.05e-01 g/l
- LogS (ALOGPS)
- -3.14
- LogP (ALOGPS)
- 2.74
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 0.0
- Refractivity
- 45.417
- Polarizability
- 16.396070092553337
- 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 | (15.0,1.86);(26.0,1.05);(27.0,4.88);(37.0,1.44);(38.0,4.04);(39.0,42.81);(40.0,3.14);(41.0,99.99);(42.0,2.88);(45.0,20.31);(46.0,3.59);(47.0,5.27);(53.0,1.09);(58.0,1.1);(61.0,1.07);(64.0,4.03);(69.0,1.33);(71.0,4.43);(72.0,3.18);(73.0,5.82);(74.0,1.21);(79.0,2.06);(81.0,12.49);(85.0,2.74);(103.0,3.07);(104.0,1.32);(105.0,5.93);(113.0,2.54);(146.0,9.53) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,1.86);(26.0,1.05);(27.0,4.88);(37.0,1.44);(38.0,4.04);(39.0,42.81);(40.0,3.14);(41.0,99.99);(42.0,2.88);(45.0,20.31);(46.0,3.59);(47.0,5.27);(53.0,1.09);(58.0,1.1);(61.0,1.07);(64.0,4.03);(69.0,1.33);(71.0,4.43);(72.0,3.18);(73.0,5.82);(74.0,1.21);(79.0,2.06);(81.0,12.49);(85.0,2.74);(103.0,3.07);(104.0,1.32);(105.0,5.93);(113.0,2.54);(146.0,9.53) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,2.019693213);(26.01510062,1.533601232);(27.02292522,2.832729183);(28.03074982,0.6541190874);(29.03857442,0.6562362215);(38.01510062,0.9785681035);(39.02292522,12.84856575);(40.03074982,8.563759547);(41.03857442,30.76816798);(42.04199366,1.056328512);(42.04639902,4.115018833);(43.05422362,1.668654667);(44.06204822,0.7629733533);(44.97934602,1.332928738);(46.99499522,1.682300498);(64.95141602,0.5903664322);(70.99499522,2.202344663);(72.00281982,1.618506542);(73.01064442,7.206867861);(74.01846902,2.035680077);(75.02629362,1.380500827);(103.9748898,0.6387451253);(104.9827144,2.613019538);(105.990539,1.08003418);(116.9827144,0.6024488945);(117.990539,1.127539865);(118.9983636,1.148141948);(120.0061882,0.9068416509);(130.9983636,1.404747837);(145.0140128,1.366971196);(146.0218374,2.603598442) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.817918362);(26.01510062,1.380388775);(27.02292522,2.54972902);(39.02292522,11.53920592);(40.03074982,7.708208171);(41.03857442,27.69431376);(42.04639902,3.703913173);(43.05422362,1.50194987);(46.99499522,1.476319033);(70.99499522,2.603275587);(72.00281982,1.456811729);(73.01064442,6.320003704);(74.01846902,1.832308079);(75.02629362,1.242583669);(104.9827144,2.351969184);(130.9983636,1.264408312);(145.0140128,1.230405698);(146.0218374,2.34348929) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,3.955788466);(29.03912516,0.5843584052);(34.9955461,0.0238906228);(41.03912516,6.841890499);(43.05477522,1.665293922);(46.9955461,0.0993734865);(49.01119616,0.0422776608);(58.9955461,0.1148692076);(61.01119616,0.0590615704);(64.95196703,0.0517574648);(70.9955461,0.9654324764);(73.01119616,5.9369388);(75.02684622,6.658031516);(77.04249629,0.9201401307);(80.98326716,0.0134740644);(90.9676171,0.0357430353);(104.9832672,2.037579146);(106.9989172,2.011907602);(118.9989172,0.6692663252);(121.0145673,1.1328148);(130.9989172,2.085779919);(147.0302174,64.09433088) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,1.567309009);(29.03912516,0.1959123901);(34.9955461,0.0031513344);(41.03912516,34.56554845);(43.05477522,1.560773621);(46.9955461,0.0566364808);(49.01119616,0.0230688054);(58.9955461,0.3069930597);(61.01119616,0.0824257);(64.95196703,1.082635233);(70.9955461,3.870326349);(73.01119616,17.0536234);(75.02684622,4.006908242);(77.04249629,0.9539479004);(80.98326716,0.450541945);(90.9676171,0.3684627965);(104.9832672,7.433234422);(106.9989172,10.26431957);(118.9989172,0.3560722275);(121.0145673,0.7333543475);(130.9989172,1.221896268);(147.0302174,13.84285844) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,15.55921476);(29.03912516,1.785026331);(34.9955461,0.3346827337);(41.03912516,28.61826385);(43.05477522,7.061660063);(46.9955461,3.442924849);(49.01119616,0.3536528632);(58.9955461,8.510346368);(61.01119616,2.380846849);(64.95196703,0.2395282552);(70.9955461,5.249557988);(73.01119616,17.79427816);(75.02684622,4.215735658);(77.04249629,1.727227536);(80.98326716,0.0357801446);(90.9676171,0.4236174155);(104.9832672,0.5380872266);(106.9989172,0.2058243996);(118.9989172,0.7468939187);(121.0145673,0.1279943543);(130.9989172,0.4998824232);(147.0302174,0.1489738614) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.2144904679);(27.0234751,0.328895262);(32.97989603,0.0465038657);(39.0234751,5.257408745);(41.03912516,6.330078276);(44.97989603,0.0972476001);(46.9955461,0.0095545964);(56.97989603,0.0010686597);(58.9955461,0.0038892722);(64.95196703,0.1616498215);(68.97989603,0.2608137206);(70.9955461,1.338377747);(73.01119616,1.187170314);(75.02684622,0.3185736043);(78.9676171,0.2794272122);(88.95196703,0.0196560077);(102.9676171,3.317346329);(104.9832672,22.72000092);(116.9832672,0.542940464);(118.9989172,3.069490061);(128.9832672,0.4626243489);(145.0145673,54.03279271) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0914576774);(27.0234751,0.0994978918);(32.97989603,1.549070369);(39.0234751,6.205452514);(41.03912516,5.207239693);(44.97989603,1.695379049);(46.9955461,1.530467898);(56.97989603,0.0822840505);(58.9955461,0.0527472035);(64.95196703,0.1984064219);(68.97989603,4.233097257);(70.9955461,23.28686078);(73.01119616,35.44483558);(75.02684622,1.867881404);(78.9676171,0.3268793538);(88.95196703,0.0126991947);(102.9676171,1.335195104);(104.9832672,6.108847551);(116.9832672,0.0916847843);(118.9989172,0.719472313);(128.9832672,0.0749414031);(145.0145673,9.785602513) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,1.050302509);(27.0234751,0.3530181335);(32.97989603,4.25892067);(39.0234751,18.82610531);(41.03912516,21.61490278);(44.97989603,0.6473510385);(46.9955461,0.8764025287);(56.97989603,0.2751017654);(58.9955461,0.4728985934);(64.95196703,3.807744722);(68.97989603,3.228991196);(70.9955461,13.10969212);(73.01119616,4.521602085);(75.02684622,2.235449375);(78.9676171,1.035265417);(88.95196703,0.6741371093);(102.9676171,6.183632694);(104.9832672,12.1335667);(116.9832672,0.5786507423);(118.9989172,0.5380975072);(128.9832672,0.7429601083);(145.0145673,2.835206901) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (64.95252,100.0);(73.01174,21.31);(75.02739,20.86);(104.98382,45.51) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (32.98044,35.58);(70.99609,57.59);(73.01174,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (64.95252,83.68);(68.98044,79.77);(70.99609,100.0);(73.01174,53.25) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03858,11.66);(70.995,10.38);(73.01065,34.54);(104.98272,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,100.0);(64.95142,33.91);(70.995,18.09);(73.01065,56.59);(104.98272,33.23) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,76.76);(41.03858,100.0);(44.97935,35.25);(46.995,17.17);(64.95142,23.06);(73.01065,50.99) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Garlic | Vegetables, Onion-family | Publications | Show | |
| 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