N-acetyl-S-(N-allylthiocarbamoyl)cysteine
Showing entry for N-acetyl-S-(N-allylthiocarbamoyl)cysteine
Identification
- PhytoHub ID
- PHUB002397
- Name
- N-acetyl-S-(N-allylthiocarbamoyl)cysteine
- Systematic Name
- (2R)-2-acetamido-3-(prop-2-enylcarbamothioylsulfanyl)propanoic acid
- Synonyms
- Ac-ATC-Cys
- N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine
- N-acetyl-S-(N-allylthiocarbamoyl)cysteine
- CAS Number
- 87321-45-7
- Average Mass
- 262.34
- Monoisotopic Mass
- 262.044584667
- Chemical Formula
- C9H14N2O3S2
- IUPAC Name
- (2R)-2-[(1-hydroxyethylidene)amino]-3-{[(prop-2-en-1-yl)thio(carbonoimidyl)]sulfanyl}propanoic acid
- InChI Key
- DJFUZUUKZXAXBZ-ZETCQYMHSA-N
- InChI Identifier
InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1
- SMILES
[H][C@@](CSC(S)=NCC=C)(N=C(C)O)C(O)=O
- Structure
Structure for N-acetyl-S-(N-allylthiocarbamoyl)cysteine
Calculated Properties
- Solubility (ALOGPS)
- 1.09e-01 g/l
- LogS (ALOGPS)
- -3.38
- LogP (ALOGPS)
- 1.44
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 7
- Polar Surface Area
- 82.25
- Refractivity
- 67.0417
- Polarizability
- 26.329243832581046
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 4.197951428734961
- pKa (strongest acidic)
- 3.478116886840123
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 20833799
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Glucosinolate and isothiocyanate metabolites
- 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
- N-acyl-L-alpha-amino acids
- Alternative Parent Names
- ["Acetamides", "Carbonyl compounds", "Carboxylic acids", "Cysteine and derivatives", "Dithiocarbamic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Secondary carboxylic acid amides", "Sulfenyl compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetamide", "Aliphatic acyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Cysteine or derivatives", "Dithiocarbamic acid ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-l-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organosulfur compound", "Secondary carboxylic acid amide", "Sulfenyl compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03857658,3.635314566);(43.01784114,1.943311204);(58.06512568,2.881502267);(100.0215466,1.223571182);(116.0164612,1.044447782);(120.0113759,5.72755755);(130.0498695,2.206749182);(144.0113759,1.474293661);(146.0092677,1.557384717);(146.0270259,4.736978343);(157.9906404,3.166578671);(162.0219405,16.15372628);(164.0375906,15.13287341);(166.0532407,1.069952209);(203.0307314,1.059641227);(205.9940115,1.353235181);(217.0463815,1.701994988);(221.0412961,2.833477636);(245.0412961,4.483327743);(263.0518608,7.398391315) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,1.866337167);(41.03857658,11.34537582);(43.01784114,1.65791701);(58.06512568,3.028443871);(60.04439023,1.107514542);(71.01275576,1.604046132);(74.02365479,1.365982567);(84.04439023,2.040945624);(88.03930485,1.630796852);(100.0215466,5.518495691);(112.0393049,0.9592176081);(116.0342195,0.9638602175);(120.0113759,2.910367264);(130.0498695,3.38217869);(131.9936176,1.193047082);(134.0092677,0.8809269992);(146.0270259,1.46654859);(162.0219405,4.496823366);(163.9834469,0.938689885);(164.0375906,2.915732327);(175.0358168,3.776862305);(178.9943459,1.04235808);(203.0307314,2.302061142);(204.014747,1.570152891);(205.9940115,1.141676005);(217.0463815,2.665009936);(221.0412961,2.740559603);(229.0641397,2.344820107);(245.0412961,2.554507543);(247.0205606,0.8793916797);(263.0518608,2.440514504) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,1.490613867);(25.00727645,2.4021135);(27.02292652,0.8164750049);(39.02292652,5.343350477);(41.00219107,1.109573287);(41.03857658,18.81718593);(43.01784114,5.233212555);(43.05422664,1.439710833);(44.97934745,0.8192219901);(46.99499752,1.201126924);(58.06512568,2.017051662);(60.04439023,1.465844625);(76.95141845,1.272724721);(84.04439023,8.074045966);(88.03930485,4.966981737);(116.0164612,5.462682614);(118.0321113,0.7869726794);(120.0113759,7.363778991);(127.9623175,1.536305728);(130.0498695,2.40907319);(146.0270259,1.460718814);(157.9906404,0.8331217791);(162.0219405,1.879460729);(164.0375906,0.8176197199);(175.0358168,1.202990113) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (32.98044461,1.429114641);(56.05057277,3.252915442);(58.02983733,1.881960024);(98.00699371,16.8021543);(100.0226438,4.67648677);(131.9947148,3.78006649);(162.0230377,3.84235412);(201.0161785,1.458636012);(203.9794586,2.617685863);(217.0474786,3.29346946);(219.0267432,7.301960774);(227.0495868,3.145059292);(243.0267432,5.650968594);(261.0373079,21.94702119) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (32.98044461,2.581881118);(39.02402368,0.8651991512);(41.00328823,1.232547467);(54.03492271,0.9955976488);(56.05057277,12.09607151);(57.97569358,2.398323725);(58.02983733,2.850389957);(59.99134364,1.110470842);(66.03492271,1.637302546);(91.96341464,0.8789603674);(95.99134364,1.347788273);(98.00699371,13.46868854);(100.0226438,2.26138738);(116.0175584,0.9015973265);(120.012473,0.9485709115);(127.9634146,0.8706056205);(128.0353166,1.781682322);(129.9790647,1.298391964);(130.0509667,1.630227016);(131.9947148,12.66897628);(144.012473,1.279715681);(162.0230377,5.085990131);(217.0474786,1.162012369);(219.0267432,1.658391117);(221.0060077,0.9755577993);(227.0495868,4.145578306);(243.0267432,0.9388835258);(261.0373079,1.507535101) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (32.98044461,6.707100456);(39.02402368,5.638599166);(41.00328823,1.222737489);(41.9985372,1.538188707);(44.98044461,1.949929253);(54.03492271,0.8936272461);(56.05057277,8.949837654);(57.97569358,9.930477988);(58.02983733,3.103296123);(59.99134364,3.001847016);(66.03492271,1.22728761);(76.95251561,3.750066432);(91.96341464,10.45192262);(98.00699371,10.09134073);(105.9790647,0.9678664961);(128.0353166,2.936649794);(131.9947148,6.410778537);(187.0182867,1.31108612) |
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