Diallyl tetrasulfide
precursor
Showing entry for Diallyl tetrasulfide
Identification
- PhytoHub ID
- PHUB000758
- Name
- Diallyl tetrasulfide
- Systematic Name
- Not Available
- Synonyms
- DATTS
- Diallyl tetrasulphide
- CAS Number
- Not Available
- Average Mass
- 210.39
- Monoisotopic Mass
- 209.966535018
- Chemical Formula
- C6H10S4
- IUPAC Name
- bis(prop-2-en-1-yl)tetrasulfane
- InChI Key
- RMKCQUWJDRTEHE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
- SMILES
C=CCSSSSCC=C
- Structure
Structure for Diallyl tetrasulfide
Calculated Properties
- Solubility (ALOGPS)
- 6.61e-02 g/l
- LogS (ALOGPS)
- -3.50
- LogP (ALOGPS)
- 2.60
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 7
- Polar Surface Area
- 0.0
- Refractivity
- 56.9286
- Polarizability
- 21.56525978825743
- 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
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 75552
- Chemistry Dashboard
- DTXSID70179196
- FooDB (Compounds)
- FDB011214
- PeakForestCompound
- 000583
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
- ["Hydrocarbon derivatives", "Sulfenyl compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Allyl sulfur compound", "Hydrocarbon derivative", "Sulfenyl compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.927475788);(26.01510062,1.463578342);(27.02292522,2.703389247);(28.03074982,0.6242525824);(29.03857442,0.6262730499);(38.01510062,0.9338875404);(39.02292522,12.90014247);(40.03074982,8.165305793);(41.03857442,31.87567888);(42.04199366,1.094351424);(42.04639902,3.927130674);(43.05422362,1.592465355);(44.06204822,0.7281366578);(70.99499522,1.957773867);(72.00281982,1.723462849);(73.01064442,9.54783591);(74.01846902,2.267490162);(75.02629362,1.210008645);(102.9670652,0.6142525545);(104.9827144,1.113244501);(105.990539,0.7128556018);(106.9983636,0.8523130012);(136.9547844,1.276853946);(168.9268544,1.982261204);(169.934679,0.9263266759);(181.934679,0.9663382961);(182.9425036,1.101689067);(183.9503282,0.7771768587);(194.9425036,1.202993424);(208.9581528,1.169737511);(209.9659774,2.035318119) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.614099912);(26.01510062,1.225624565);(27.02292522,2.263862599);(38.01510062,0.7820527792);(39.02292522,10.80279138);(40.03074982,6.837761306);(41.03857442,26.69321752);(42.04199366,0.9164278734);(42.04639902,3.288643788);(43.05422362,1.333556668);(70.99499522,1.639472022);(72.00281982,1.443256123);(73.01064442,7.995514755);(74.01846902,1.898833539);(75.02629362,1.013281131);(104.9827144,0.9322492466);(106.9983636,0.713740919);(136.9547844,1.069258486);(168.9268544,1.65997812);(169.934679,0.7757211869);(181.934679,0.8092275755);(182.9425036,0.9225725364);(194.9425036,1.00740647);(208.9581528,0.9795574217);(209.9659774,1.704408853) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,3.30430299);(29.03912516,0.4283867471);(41.03912516,10.95224993);(43.05477522,1.907561597);(46.9955461,0.0498017604);(58.9955461,0.1066217819);(64.95196703,0.1697691666);(66.9676171,0.0177924891);(70.9955461,1.160095743);(73.01119616,6.394346085);(75.02684622,5.559655684);(90.9676171,0.0373956867);(98.9396881,0.0820809826);(104.9832672,1.410049692);(106.9989172,2.651904943);(122.9396881,0.0496754545);(124.9553382,0.0230299646);(130.9117591,0.0421688592);(136.9553382,2.37416214);(138.9709882,3.01576186);(140.9866383,0.3661106229);(144.9274092,0.0301556956);(154.9117591,0.0802897243);(168.9274092,5.52256993);(170.9430592,3.886011928);(182.9430592,0.5383910672);(184.9587093,0.9006157652);(194.9430592,1.554100913);(210.9743594,47.38494079) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,1.291437602);(29.03912516,0.1278665876);(41.03912516,16.17388415);(43.05477522,0.7201570094);(46.9955461,0.0471552321);(58.9955461,0.2201015577);(64.95196703,1.374706781);(66.9676171,0.2057548752);(70.9955461,5.985790118);(73.01119616,20.36483559);(75.02684622,2.410798153);(90.9676171,0.184935475);(98.9396881,2.394980327);(104.9832672,12.512339);(106.9989172,2.041770501);(122.9396881,0.0877977868);(124.9553382,0.0220129674);(130.9117591,0.7231836738);(136.9553382,4.214510539);(138.9709882,1.41274854);(140.9866383,0.8618189674);(144.9274092,0.3309132425);(154.9117591,0.2700595088);(168.9274092,6.82233142);(170.9430592,8.527809525);(182.9430592,0.3142366139);(184.9587093,0.6404087403);(194.9430592,0.748839616);(210.9743594,8.966815892) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,12.1013653);(29.03912516,0.8706901653);(41.03912516,39.42846679);(43.05477522,4.650850413);(46.9955461,1.28071593);(58.9955461,3.293961919);(64.95196703,1.876390058);(66.9676171,0.039808567);(70.9955461,5.742195846);(73.01119616,12.58219144);(75.02684622,1.860164633);(90.9676171,0.4305742681);(98.9396881,1.518072446);(104.9832672,1.310681467);(106.9989172,0.347223933);(122.9396881,1.240271692);(124.9553382,0.3885473376);(130.9117591,0.1908576994);(136.9553382,2.930875886);(138.9709882,0.6216904926);(140.9866383,0.4738768504);(144.9274092,0.0998274126);(154.9117591,1.24333433);(168.9274092,3.64025564);(170.9430592,0.5119377217);(182.9430592,0.6377683927);(184.9587093,0.1027668474);(194.9430592,0.4565081594);(210.9743594,0.1281283605) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0506120662);(25.00782503,0.1547902307);(27.0234751,0.2598638527);(32.97989603,0.1223657373);(39.0234751,4.267643554);(41.03912516,4.175939079);(44.97989603,0.0932649236);(46.9955461,0.0227974887);(56.97989603,0.0097778448);(64.95196703,0.0874778323);(68.97989603,2.599991854);(70.9955461,3.177620271);(73.01119616,9.784418315);(78.9676171,0.0891425254);(96.92403803,0.1047347106);(102.9676171,9.394466017);(104.9832672,7.507941591);(110.9396881,0.0193674003);(128.896109,0.1785776493);(134.9396881,4.450664259);(136.9553382,1.500793384);(138.9709882,0.7626513872);(142.9117591,0.0495850138);(152.896109,0.0074180784);(166.9117591,1.187315363);(168.9274092,8.018151755);(180.9274092,0.4314575228);(182.9430592,2.500528531);(192.9274092,0.3675180817);(208.9587093,38.62312368) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2238931188);(25.00782503,0.0842263721);(27.0234751,0.1129530651);(32.97989603,2.283443638);(39.0234751,4.858441406);(41.03912516,4.022478875);(44.97989603,0.5140473095);(46.9955461,0.7563598864);(56.97989603,0.0518379908);(64.95196703,3.345921102);(68.97989603,3.54943123);(70.9955461,7.11738456);(73.01119616,25.48956836);(78.9676171,0.5086629864);(96.92403803,1.470170861);(102.9676171,7.967437802);(104.9832672,7.236217458);(110.9396881,0.3717532247);(128.896109,0.2941860086);(134.9396881,7.52844909);(136.9553382,2.266506367);(138.9709882,1.14272253);(142.9117591,0.1565385303);(152.896109,0.0072814132);(166.9117591,0.7864099939);(168.9274092,4.324521839);(180.9274092,0.1580165858);(182.9430592,1.242043215);(192.9274092,0.137226889);(208.9587093,11.99186829) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.0842830374);(25.00782503,0.3346266215);(27.0234751,0.2027459155);(32.97989603,1.341690168);(39.0234751,13.31414017);(41.03912516,10.96057368);(44.97989603,0.0497433239);(46.9955461,0.0438770525);(56.97989603,0.2871825861);(64.95196703,4.369380581);(68.97989603,6.726697778);(70.9955461,3.999821671);(73.01119616,5.430515483);(78.9676171,0.1033193431);(96.92403803,6.880389157);(102.9676171,5.122426157);(104.9832672,4.38678572);(110.9396881,0.2175325861);(128.896109,3.684843908);(134.9396881,17.02992144);(136.9553382,0.945439925);(138.9709882,0.9560027259);(142.9117591,0.4565375921);(152.896109,0.3422639576);(166.9117591,4.248289269);(168.9274092,6.395493403);(180.9274092,0.244436193);(182.9430592,0.2468073611);(192.9274092,0.5439206909);(208.9587093,1.050312511) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (64.95252,93.71);(96.92459,100.0);(102.96817,33.83);(104.98382,54.21);(136.95589,49.1);(138.97154,37.42) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (64.95252,100.0);(68.98044,15.64);(73.01174,33.42);(96.92459,42.6);(104.98382,17.52) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (64.95252,50.52);(68.98044,100.0);(70.99609,39.26);(96.92459,97.05) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03858,12.07);(73.01065,81.44);(75.0263,14.42);(104.98272,100.0);(106.99837,27.82);(136.95479,13.73) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,50.73);(64.95142,19.51);(70.995,11.57);(73.01065,100.0);(102.96707,12.72);(104.98272,31.24) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,40.48);(41.03858,24.71);(64.95142,100.0);(68.97935,21.9);(70.995,21.14);(73.01065,51.18);(78.96707,21.61);(102.96707,32.47) |
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