Erucin
precursor
Showing entry for Erucin
Identification
- PhytoHub ID
- PHUB003021
- Name
- Erucin
- Systematic Name
- 1-Isothiocyanato-4-methylsulfanylbutane
- Synonyms
- 4-(methylthio)Butyl isothiocyanate
- 4-Methylthiobutyl isothiocyanate
- CAS Number
- 4430-36-8
- Average Mass
- 161.28
- Monoisotopic Mass
- 161.033291706
- Chemical Formula
- C6H11NS2
- IUPAC Name
- Not Available
- InChI Key
- IHQDGXUYTSZGOG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
- SMILES
CSCCCCN=C=S
- Structure
Structure for Erucin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Isothiocyanates
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Glucosinolate and isothiocyanate metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Glucoraphanin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
| Sulforaphane | N-containing compounds | Isothiocyanates | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.23948866);(27.02292522,2.546522581);(39.02292522,1.512351886);(41.03857442,4.034323305);(43.05422362,1.178495299);(44.97934602,4.312008784);(45.98717062,1.759850329);(46.99499522,3.669365493);(48.00281982,2.654969121);(49.01064442,1.016962136);(53.03857442,1.258741149);(55.05422362,4.292784663);(57.06987282,1.092469392);(58.98241922,2.754644151);(59.99024382,1.20382996);(61.01064442,4.91592344);(62.01846902,1.415071917);(71.99024382,6.754708628);(84.99806842,0.9509519204);(86.00589302,1.699189892);(87.02629362,1.639293181);(88.03411822,1.281034209);(89.04194282,1.164972663);(100.0215422,2.3224415);(101.0419428,1.089524188);(102.0497674,0.9700724965);(103.057592,2.28525915);(113.0293668,1.664168944);(114.0371914,2.235699473);(115.045016,1.063775352);(161.0327352,1.077417618) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.23948866);(27.02292522,2.546522581);(39.02292522,1.512351886);(41.03857442,4.034323305);(43.05422362,1.178495299);(44.97934602,4.312008784);(45.98717062,1.759850329);(46.99499522,3.669365493);(48.00281982,2.654969121);(49.01064442,1.016962136);(53.03857442,1.258741149);(55.05422362,4.292784663);(57.06987282,1.092469392);(58.98241922,2.754644151);(59.99024382,1.20382996);(61.01064442,4.91592344);(62.01846902,1.415071917);(71.99024382,6.754708628);(84.99806842,0.9509519204);(86.00589302,1.699189892);(87.02629362,1.639293181);(88.03411822,1.281034209);(89.04194282,1.164972663);(100.0215422,2.3224415);(101.0419428,1.089524188);(102.0497674,0.9700724965);(103.057592,2.28525915);(113.0293668,1.664168944);(114.0371914,2.235699473);(115.045016,1.063775352);(161.0327352,1.077417618) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.3940979399);(34.9955461,0.3548296994);(41.03912516,0.1599811933);(46.9955461,0.8669074136);(49.01119616,0.4388993107);(53.03912516,0.2072815951);(55.05477522,0.9840739186);(57.07042529,0.1778417195);(59.99079506,3.990252141);(63.02684622,0.5179100331);(64.02209519,0.1540684223);(73.01119616,0.4229356256);(74.00644513,0.2005291234);(75.02684622,0.9331560155);(76.02209519,0.0890668219);(77.04249629,0.4335649188);(85.01119616,0.13117828);(86.00644513,0.298934449);(87.02684622,0.3604456209);(88.02209519,0.1675471686);(89.04249629,0.8572601349);(99.02684622,0.4983615368);(100.0220952,0.8424036947);(101.0424963,3.301121055);(103.0581464,14.85926902);(112.0220952,0.250088655);(114.0377453,7.65947265);(116.0533953,2.785392656);(128.0533953,0.4342547515);(146.0098163,5.021683071);(162.0411164,52.20719137) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.811646692);(46.9955461,2.656450297);(49.01119616,1.899965047);(51.0234751,0.1446863975);(53.03912516,0.7114345077);(55.05477522,13.46626704);(57.07042529,2.737120177);(59.99079506,2.387685949);(63.02684622,0.3925098201);(74.00644513,0.9289870415);(75.02684622,0.3477977345);(76.02209519,0.1602447939);(80.05002419,0.4277700522);(82.06567426,0.8514730609);(82.9955461,0.2587933218);(85.01119616,0.45677892);(86.00644513,0.1858557962);(87.02684622,3.335933107);(89.04249629,0.6837893666);(97.01119616,0.833553388);(98.00644513,0.1612212159);(99.02684622,2.923491851);(100.0220952,0.942752546);(101.0424963,2.727727878);(103.0581464,26.77284616);(112.0220952,0.7727997754);(114.0377453,7.682287693);(116.0533953,1.670584525);(128.0533953,5.337293666);(146.0098163,2.574055187);(162.0411164,13.756197) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.8015851726);(27.0234751,2.665158337);(29.03912516,0.690123439);(41.03912516,9.542201586);(43.05477522,0.7000794473);(46.9955461,7.427545579);(49.01119616,1.218220577);(51.0234751,0.5449102513);(53.03912516,4.721875981);(55.05477522,19.43992593);(57.07042529,5.509357432);(58.9955461,1.021393653);(59.99079506,7.619963515);(61.01119616,1.190889815);(63.02684622,1.833615505);(73.01119616,4.437017279);(74.00644513,0.8102608869);(75.02684622,5.032000507);(77.04249629,1.141505538);(82.06567426,0.3961454437);(82.9955461,1.297548614);(85.01119616,2.334564351);(86.00644513,0.4953981298);(87.02684622,5.933326219);(89.04249629,0.9906057675);(99.02684622,1.240730056);(100.0220952,0.5834742586);(101.0424963,2.870564774);(103.0581464,6.638378533);(112.0220952,0.3694534589);(114.0377453,0.5021799665) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.2674807503);(26.003074,0.0354539231);(32.97989603,4.349278456);(41.03912516,0.0475815184);(44.97989603,2.443507478);(46.9955461,30.74353614);(53.03912516,0.0378265824);(55.05477522,0.0419198924);(57.975145,4.158671658);(59.99079506,0.1426309465);(61.01119616,0.2275922942);(62.00644513,0.0100244637);(68.05002419,0.0080632154);(70.9955461,0.0184053153);(71.99079506,0.1452723958);(73.01119616,0.1003507558);(75.02684622,0.1146362655);(78.03437413,0.0600749629);(80.05002419,0.1972000382);(83.99079506,0.069912647);(85.01119616,0.032477131);(87.02684622,0.2870781035);(97.01119616,0.0225089785);(98.00644513,0.1132474623);(99.02684622,0.0101439768);(101.0424963,0.2151915871);(112.0220952,5.976338199);(114.0377453,6.126997103);(126.0377453,3.362998729);(143.9941662,0.4130478614);(160.0254663,40.22055117) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.197752579);(26.003074,0.0198897126);(32.97989603,2.568584067);(41.03912516,0.0744243914);(44.97989603,7.488961784);(46.9955461,52.61365851);(53.03912516,0.1047192284);(55.05477522,0.0803672395);(57.975145,15.80427565);(59.99079506,0.2058804017);(61.01119616,0.4054810134);(62.00644513,0.3245307777);(68.05002419,0.079544907);(70.9955461,0.0274937024);(71.99079506,0.3543837339);(73.01119616,0.0595303852);(75.02684622,0.0404650536);(78.03437413,0.1538054848);(80.05002419,0.0886519651);(83.99079506,0.0613272812);(85.01119616,0.1640359161);(87.02684622,0.2758379363);(97.01119616,0.0307038566);(98.00644513,0.1163947212);(99.02684622,0.0652776727);(101.0424963,0.5471613493);(112.0220952,2.668883533);(114.0377453,2.807622684);(126.0377453,1.424765712);(143.9941662,1.484287445);(160.0254663,9.6613013) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.1190623325);(26.003074,0.078199224);(32.97989603,0.7310140967);(41.03912516,0.02375738);(44.97989603,8.335852525);(46.9955461,52.9673898);(53.03912516,0.1807908526);(55.05477522,0.1622487146);(57.975145,32.67174435);(59.99079506,0.2963451778);(61.01119616,0.6108778841);(62.00644513,0.2352551944);(68.05002419,0.0115379035);(70.9955461,0.1808100663);(71.99079506,1.687235495);(73.01119616,0.1103246632);(75.02684622,0.0621090873);(78.03437413,0.0689744596);(80.05002419,0.0609837503);(83.99079506,0.1230010693);(85.01119616,0.0819388992);(87.02684622,0.0601705616);(97.01119616,0.021319342);(98.00644513,0.0431216166);(99.02684622,0.0983605638);(101.0424963,0.2204420709);(112.0220952,0.2908891726);(114.0377453,0.2107356299);(126.0377453,0.0776895626);(143.9941662,0.0852334284);(160.0254663,0.0925851287) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05423,7.72);(59.99025,10.71);(71.99025,12.64);(78.0372,12.45);(103.0576,15.33);(114.0372,100.0);(114.0372,100.0);(162.04057,43.83) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,31.73);(55.05423,100.0);(59.99025,73.67);(61.01065,41.48);(70.06513,9.9);(71.99025,71.87);(74.0059,29.77);(80.04948,39.26);(82.06513,57.46);(103.0576,27.1);(114.0372,26.27);(114.0372,26.27) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (42.03383,5.07);(44.97935,6.63);(59.99025,15.59);(61.01065,14.6);(70.06513,5.19);(71.99025,100.0);(74.0059,11.79) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (160.02601,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (46.99609,100.0);(57.97569,17.28);(160.02601,18.12) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (57.97569,100.0) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Glucoraphanin | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Glucoraphanin | Broccoli sprouts | Vegetables, Cabbages | Show | ||
| Sulforaphane | Broccoli sprouts | Vegetables, Cabbages | Show | ||
| Glucoraphanin | Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Glucoraphanin | Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Glucoraphanin | Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Glucoraphanin | Rocket salad | Vegetables, Leaf vegetables | Publications | Show | |
| Glucoraphanin | Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucoraphanin | Erucin | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C6H11NS2 | 161.033291706 | Publications | |||
| Sulforaphane | Erucin | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C6H11NS2 | 161.033291706 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|