S-Methyl cysteine
precursor
Showing entry for S-Methyl cysteine
Identification
- PhytoHub ID
- PHUB002378
- Name
- S-Methyl cysteine
- Systematic Name
- (2R)-2-amino-3-methylsulfanylpropanoic acid
- Synonyms
- (R)-2-amino-3-(methylthio)propanoic acid
- 3-(methylthio)-L-alanine
- H-Cys(Me)-OH
- L-Methylcysteine
- Methylcysteine
- S-methyl-l-cys
- S-Methyl-L-cysteine
- CAS Number
- 1187-84-4
- Average Mass
- 135.18
- Monoisotopic Mass
- 135.035399708
- Chemical Formula
- C4H9NO2S
- IUPAC Name
- (2R)-2-amino-3-(methylsulfanyl)propanoic acid
- InChI Key
- IDIDJDIHTAOVLG-VKHMYHEASA-N
- InChI Identifier
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
- SMILES
[H][C@](N)(CSC)C(O)=O
- Structure
Structure for S-Methyl cysteine
Calculated Properties
- Solubility (ALOGPS)
- 6.58e+01 g/l
- LogS (ALOGPS)
- -0.31
- LogP (ALOGPS)
- -2.21
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 63.32000000000001
- Refractivity
- 32.8746
- Polarizability
- 13.460329651692428
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 9.146384026498897
- pKa (strongest acidic)
- 2.4449295067998698
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 24417
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Amino acids
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Amino acid metabolites
- Metabolite Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- L-cysteine-S-conjugates
- Alternative Parent Names
- ["Amino acids", "Carbonyl compounds", "Carboxylic acids", "Dialkylthioethers", "Hydrocarbon derivatives", "L-alpha-amino acids", "Monoalkylamines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds", "Sulfenyl compounds"]
- External Descriptor Annotations
- ["S-alkyl-L-cysteine"]
- Substituent Names
- ["Aliphatic acyclic compound", "Alpha-amino acid", "Amine", "Amino acid", "Carbonyl group", "Carboxylic acid", "Dialkylthioether", "Hydrocarbon derivative", "L-alpha-amino acid", "L-cysteine-s-conjugate", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Organosulfur compound", "Primary aliphatic amine", "Primary amine", "Sulfenyl compound", "Thioether"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.008);(71.0,0.005);(72.0,0.013);(76.0,0.037);(77.0,0.021);(85.0,0.005);(86.0,0.02);(87.0,0.022);(88.0,0.013);(90.0,1.0);(91.0,0.086);(92.0,0.048);(93.0,0.004);(100.0,0.024);(101.0,0.008);(102.0,0.014);(103.0,0.023);(104.0,0.012);(105.0,0.021);(107.0,0.007);(116.0,0.018);(117.0,0.007);(118.0,0.013);(128.0,0.023);(129.0,0.008);(130.0,0.132);(131.0,0.031);(132.0,0.009);(135.0,0.003);(144.0,0.023);(146.0,0.297);(159.0,0.015);(163.0,0.019);(164.0,0.021);(165.0,0.006);(174.0,0.011);(175.0,0.005);(190.0,0.061);(191.0,0.008);(192.0,0.017);(207.0,0.01) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.038);(71.0,0.065);(72.0,0.056);(76.0,0.028);(77.0,0.042);(84.0,0.025);(86.0,0.046);(87.0,0.017);(88.0,0.012);(89.0,0.016);(90.0,0.022);(91.0,0.013);(98.0,0.012);(99.0,0.016);(100.0,0.596);(101.0,0.076);(102.0,0.044);(103.0,0.048);(105.0,0.043);(114.0,0.012);(115.0,0.075);(116.0,0.051);(117.0,0.031);(118.0,0.012);(119.0,0.012);(120.0,0.008);(128.0,0.03);(129.0,0.013);(130.0,0.078);(131.0,0.066);(132.0,0.067);(133.0,0.072);(134.0,0.013);(135.0,0.009);(142.0,0.004);(144.0,0.016);(146.0,0.089);(150.0,0.008);(158.0,0.007);(159.0,0.01);(160.0,0.016);(162.0,0.782);(163.0,0.123);(164.0,0.069);(165.0,0.013);(172.0,0.008);(174.0,0.058);(175.0,0.012);(176.0,0.009);(188.0,0.011);(190.0,0.006);(203.0,0.015);(216.0,0.011);(218.0,1.0);(219.0,0.196);(220.0,0.092);(221.0,0.016);(236.0,0.09);(237.0,0.026);(238.0,0.019);(239.0,0.006);(264.0,0.014) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (12.0,1.33);(13.0,1.55);(14.0,7.09);(15.0,30.79);(16.0,17.21);(17.0,23.46);(18.0,16.5);(19.0,2.8);(26.0,4.3);(27.0,27.0);(28.0,96.41);(29.0,14.34);(30.0,28.47);(31.0,1.32);(32.0,3.23);(33.0,1.42);(34.0,1.03);(35.0,18.0);(36.0,1.64);(37.0,0.96);(38.0,1.13);(39.0,2.48);(40.0,7.31);(41.0,21.66);(42.0,67.01);(43.0,75.22);(44.0,20.9);(45.0,74.39);(46.0,40.85);(47.0,29.65);(48.0,6.67);(49.0,2.41);(53.0,0.8);(54.0,0.56);(55.0,1.83);(56.0,1.96);(57.0,3.3);(58.0,5.68);(59.0,4.36);(60.0,1.94);(61.0,99.99);(62.0,57.44);(63.0,7.08);(64.0,2.92);(69.0,0.51);(70.0,1.46);(71.0,0.68);(72.0,1.06);(73.0,3.86);(74.0,52.67);(75.0,13.38);(76.0,1.39);(77.0,0.73);(87.0,6.42);(88.0,1.46);(89.0,1.2);(90.0,29.04);(91.0,1.85);(92.0,1.37);(103.0,0.9);(118.0,1.82);(119.0,2.63);(135.0,11.16);(136.0,1.75);(137.0,0.61) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.008);(71.0,0.005);(72.0,0.013);(76.0,0.037);(77.0,0.021);(85.0,0.005);(86.0,0.02);(87.0,0.022);(88.0,0.013);(90.0,1.0);(91.0,0.086);(92.0,0.048);(93.0,0.004);(100.0,0.024);(101.0,0.008);(102.0,0.014);(103.0,0.023);(104.0,0.012);(105.0,0.021);(107.0,0.007);(116.0,0.018);(117.0,0.007);(118.0,0.013);(128.0,0.023);(129.0,0.008);(130.0,0.132);(131.0,0.031);(132.0,0.009);(135.0,0.003);(144.0,0.023);(146.0,0.297);(159.0,0.015);(163.0,0.019);(164.0,0.021);(165.0,0.006);(174.0,0.011);(175.0,0.005);(190.0,0.061);(191.0,0.008);(192.0,0.017);(207.0,0.01) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.038);(71.0,0.065);(72.0,0.056);(76.0,0.028);(77.0,0.042);(84.0,0.025);(86.0,0.046);(87.0,0.017);(88.0,0.012);(89.0,0.016);(90.0,0.022);(91.0,0.013);(98.0,0.012);(99.0,0.016);(100.0,0.596);(101.0,0.076);(102.0,0.044);(103.0,0.048);(105.0,0.043);(114.0,0.012);(115.0,0.075);(116.0,0.051);(117.0,0.031);(118.0,0.012);(119.0,0.012);(120.0,0.008);(128.0,0.03);(129.0,0.013);(130.0,0.078);(131.0,0.066);(132.0,0.067);(133.0,0.072);(134.0,0.013);(135.0,0.009);(142.0,0.004);(144.0,0.016);(146.0,0.089);(150.0,0.008);(158.0,0.007);(159.0,0.01);(160.0,0.016);(162.0,0.782);(163.0,0.123);(164.0,0.069);(165.0,0.013);(172.0,0.008);(174.0,0.058);(175.0,0.012);(176.0,0.009);(188.0,0.011);(190.0,0.006);(203.0,0.015);(216.0,0.011);(218.0,1.0);(219.0,0.196);(220.0,0.092);(221.0,0.016);(236.0,0.09);(237.0,0.026);(238.0,0.019);(239.0,0.006);(264.0,0.014) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,3.195318187);(30.03382302,2.967637655);(42.03382302,4.217974694);(43.98927962,2.451872096);(44.04947222,3.150820345);(44.97934602,6.313345046);(44.99710422,8.73794704);(45.98717062,2.077863338);(46.99499522,12.55130229);(47.01275342,1.762620187);(48.00281982,2.687002161);(49.01064442,2.428662667);(56.01308792,0.9696173575);(60.00281982,2.035742079);(61.01064442,5.850607615);(62.01846902,2.763189418);(63.02629362,1.175867129);(70.02873712,1.131802646);(72.00800202,1.040001905);(73.01582662,1.743663619);(74.00589302,1.575262764);(74.02365122,10.01376551);(87.03147582,1.604826113);(88.03930042,3.003989663);(89.02936682,1.555216217);(90.03719142,6.084846082);(91.04501602,1.142284943);(117.0242809,0.962296667);(118.0321055,1.113904275);(120.0113704,1.210138856);(135.0348442,2.480611428) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,2.308700689);(30.03382302,3.490995971);(42.03382302,2.874819685);(44.04947222,1.420588186);(44.97934602,0.8572769299);(46.99499522,2.505724312);(48.00281982,0.914035459);(59.03115062,0.978928038);(60.00281982,0.8692045234);(61.01064442,2.843160015);(62.01846902,0.9345681559);(71.03115062,0.9747125625);(73.04679982,8.848069392);(75.02606472,3.030879895);(89.04171392,4.847424712);(90.03719142,5.359474005);(90.04953852,1.46221823);(91.05736312,1.751826011);(117.036628,3.461223809);(118.0321055,1.285916915);(130.0318766,1.118232508);(132.0475258,0.8664236605);(134.0270196,1.291929449);(136.0426688,0.8898016675);(144.0475258,0.9846024522);(146.063175,7.554760736);(147.0646772,0.8524067597);(160.0788242,0.8211617552);(191.0430696,0.8901141378);(191.0556456,0.7890656133);(192.0508942,2.523654668) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (73.0,12.584);(75.0,2.22);(77.0,2.497);(90.0,3.769);(119.0,100.0);(136.0,4.155) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (61.0,13.76);(70.0,9.916);(71.0,6.732);(73.0,95.932);(74.0,18.066);(75.0,60.198);(77.0,100.0);(90.0,29.749);(119.0,14.627) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (61.0,72.697);(62.0,27.296);(70.0,23.309);(71.0,10.124);(73.0,87.775);(74.0,100.0);(75.0,96.655);(76.0,22.737);(77.0,88.561);(90.0,36.48);(118.0,13.342);(119.0,30.42);(136.0,11.672) | |
| LC-MS/MS | EI-B (HITACHI M-80) | Positive | Not Available | View Spectrum | (12.0,0.013013013);(13.0,0.016016016);(14.0,0.0710710711);(15.0,0.3083083083);(16.0,0.1721721722);(17.0,0.2352352352);(18.0,0.1651651652);(19.0,0.028028028);(26.0,0.043043043);(27.0,0.2702702703);(28.0,0.964964965);(29.0,0.1431431431);(30.0,0.2852852853);(31.0,0.013013013);(32.0,0.032032032);(33.0,0.014014014);(34.0,0.01001001);(35.0,0.1801801802);(36.0,0.016016016);(37.0,0.01001001);(38.0,0.011011011);(39.0,0.025025025);(40.0,0.0730730731);(41.0,0.2172172172);(42.0,0.6706706707);(43.0,0.7527527528);(44.0,0.2092092092);(45.0,0.7447447447);(46.0,0.4094094094);(47.0,0.2972972973);(48.0,0.0670670671);(49.0,0.024024024);(53.0,0.008008008);(54.0,0.006006006);(55.0,0.018018018);(56.0,0.02002002);(57.0,0.033033033);(58.0,0.0570570571);(59.0,0.044044044);(60.0,0.019019019);(61.0,1.0);(62.0,0.5745745746);(63.0,0.0710710711);(64.0,0.029029029);(69.0,0.005005005);(70.0,0.015015015);(71.0,0.007007007);(72.0,0.011011011);(73.0,0.039039039);(74.0,0.5275275275);(75.0,0.1341341341);(76.0,0.014014014);(77.0,0.007007007);(87.0,0.0640640641);(88.0,0.015015015);(89.0,0.012012012);(90.0,0.2902902903);(91.0,0.019019019);(92.0,0.014014014);(103.0,0.009009009);(118.0,0.018018018);(119.0,0.026026026);(135.0,0.1121121121);(136.0,0.018018018);(137.0,0.006006006) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.2656290762);(28.01872406,0.3961650703);(30.03437413,0.1505150851);(42.03437413,3.234183404);(44.05002419,1.332537692);(46.06567426,0.0675110715);(46.9955461,0.1404017216);(49.01119616,0.1405676595);(56.01363868,0.1131855651);(63.02684622,1.51944521);(71.01330434,0.8479033624);(71.99079506,0.0303411816);(72.04493881,0.492259154);(73.01119616,2.105807406);(73.0289544,0.3131925097);(74.00644513,0.5505014507);(74.02420337,1.901293325);(75.02684622,0.4632251669);(76.02209519,0.2228079334);(88.02209519,1.132921138);(88.03985343,5.953061426);(90.03774526,30.30653466);(90.0555035,0.9172221811);(92.05339532,2.175713024);(101.0061108,4.866610336);(102.0013597,0.2317255505);(102.9853753,0.1574213995);(118.0326599,4.919360039);(119.0166755,10.09138435);(120.0119244,2.367580683);(136.0432246,22.59299217) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0922323834);(28.01872406,1.444368731);(30.03437413,0.4051115851);(42.03437413,8.745750319);(44.05002419,5.104069367);(46.06567426,0.1652326389);(46.9955461,1.834736428);(49.01119616,2.211877519);(56.01363868,0.7268244816);(63.02684622,3.577753346);(71.01330434,2.624102407);(71.99079506,0.1226273807);(72.04493881,1.030400725);(73.01119616,5.599262403);(73.0289544,1.085393745);(74.00644513,1.393554872);(74.02420337,5.604902047);(75.02684622,0.4276669624);(76.02209519,0.4056451578);(88.02209519,0.254095033);(88.03985343,5.141412202);(90.03774526,31.0221521);(90.0555035,1.015429545);(92.05339532,0.7765102207);(101.0061108,1.609525246);(102.0013597,0.5606531846);(102.9853753,0.350504324);(118.0326599,3.763988257);(119.0166755,3.395956642);(120.0119244,2.18993296);(136.0432246,7.318327784) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.9368146515);(28.01872406,2.606059819);(30.03437413,0.6921269797);(42.03437413,21.36477427);(44.05002419,8.76626846);(46.06567426,0.5293560575);(46.9955461,9.10861356);(49.01119616,0.7166056779);(56.01363868,0.2089614366);(63.02684622,11.14127373);(71.01330434,1.129591014);(71.99079506,0.6149044435);(72.04493881,0.8588870558);(73.01119616,13.09346519);(73.0289544,0.6023826405);(74.00644513,8.50675525);(74.02420337,0.366455844);(75.02684622,2.591219263);(76.02209519,2.981576626);(88.02209519,1.62898308);(88.03985343,1.74087586);(90.03774526,5.9630587);(90.0555035,0.3060443714);(92.05339532,0.9665408268);(101.0061108,0.5758789321);(102.0013597,0.1443198527);(102.9853753,0.4592471418);(118.0326599,0.1674973008);(119.0166755,0.5853620644);(120.0119244,0.5271995745);(136.0432246,0.1189003341) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.1651125298);(16.01872406,0.0027790782);(28.01872406,0.026649553);(40.01872406,0.0405691412);(42.03437413,0.3007689563);(44.05002419,0.1754844813);(44.97989603,5.159757157);(44.99765427,0.0679138247);(46.9955461,50.20672086);(53.99798862,0.0050685881);(61.01119616,0.1164755715);(68.99765427,0.1222910216);(70.02928875,0.6362609227);(71.01330434,1.040814282);(72.0085533,0.7856374738);(73.01119616,0.1616957331);(74.00644513,0.0028564196);(86.00644513,0.0150071258);(86.02420337,9.809184471);(88.02209519,0.1147715404);(88.03985343,8.798655195);(90.03774526,0.8652871584);(99.98570968,0.0031377427);(116.0170098,0.9743240825);(117.0010254,0.599815422);(117.9962744,0.2596009071);(134.0275745,19.54336076) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1527700794);(16.01872406,0.0055435184);(28.01872406,0.0266658896);(40.01872406,0.3634392728);(42.03437413,1.931067391);(44.05002419,0.5054601222);(44.97989603,7.871590384);(44.99765427,0.3080466831);(46.9955461,46.65789076);(53.99798862,0.0047149537);(61.01119616,0.8360089932);(68.99765427,0.5116725162);(70.02928875,2.261706849);(71.01330434,2.035249592);(72.0085533,0.9592614122);(73.01119616,0.1517782184);(74.00644513,0.1600606299);(86.00644513,0.090258514);(86.02420337,14.98528033);(88.02209519,0.2176472429);(88.03985343,12.67139289);(90.03774526,0.6303551136);(99.98570968,0.0225632117);(116.0170098,0.4169553971);(117.0010254,0.7357683122);(117.9962744,1.011415805);(134.0275745,4.475435926) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.2692826446);(16.01872406,0.1826569757);(28.01872406,0.2081812359);(40.01872406,0.4426561276);(42.03437413,2.120229812);(44.05002419,0.3119092594);(44.97989603,14.65809775);(44.99765427,0.783529089);(46.9955461,63.13743673);(53.99798862,0.3024420404);(61.01119616,1.028383367);(68.99765427,1.888297488);(70.02928875,1.302235416);(71.01330434,0.6937821733);(72.0085533,2.048516114);(73.01119616,0.0090497488);(74.00644513,0.1652450258);(86.00644513,0.1277167168);(86.02420337,7.386963237);(88.02209519,0.0528502241);(88.03985343,2.242596423);(90.03774526,0.0766719279);(99.98570968,0.0936205412);(116.0170098,0.1067040809);(117.0010254,0.0160531905);(117.9962744,0.2780010245);(134.0275745,0.0668916287) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (73.01065,62.88);(90.0372,57.11);(101.00556,17.88);(119.01613,100.0);(136.04268,27.79) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (46.995,39.43);(49.01065,35.01);(61.01065,17.63);(73.01065,100.0);(90.0372,76.77) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (46.995,100.0);(49.01065,28.55);(61.01065,17.48);(73.01065,27.39) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (46.99609,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (46.99609,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (46.99609,100.0) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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