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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:49:10 UTC

Update Date

2021-09-14 15:00:51 UTC

HMDB ID

HMDB0041942

Secondary Accession Numbers

HMDB41942

Metabolite Identification

Common Name

N-Acetyl-S-(N-methylcarbamoyl)cysteine

Description

N-Acetyl-S-(N-methylcarbamoyl)cysteine, also known as AMCC or S-(N-methylcarbamoyl)-N-acetylcysteine, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetyl-S-(N-methylcarbamoyl)cysteine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetyl-S-(N-methylcarbamoyl)cysteine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-Acetyl-S-(N-methylcarbamoyl)cysteine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304062013072D          

 15 14  0  0  0  0            999 V2000
   -0.1914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  4  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  5  9  1  6  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
  5 15  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0041942

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CSC(O)=NC)(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
MXRPNYMMDLFYDL-YFKPBYRVSA-N

> <FORMULA>
C7H12N2O4S

> <MOLECULAR_WEIGHT>
220.246

> <EXACT_MASS>
220.051777572

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.14874220037658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-[(methyl-C-hydroxycarbonimidoyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.5639569872305751

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.73731191944839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.015367183234477

> <JCHEM_PKA_STRONGEST_BASIC>
4.907330948278605

> <JCHEM_POLAR_SURFACE_AREA>
102.48

> <JCHEM_REFRACTIVITY>
51.752

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AMCC

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -0.357   4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.645   1.334   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.310   4.414   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.644  -0.976   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.976  -0.976   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.311   3.644   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
HETATM   15  H   UNK     0       3.644   0.564   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    5   14                                                       
CONECT    4    1    9   10                                                  
CONECT    5    3    6    9   15                                             
CONECT    6    5   11   12                                                  
CONECT    7    8   13   14                                                  
CONECT    8    2    7                                                       
CONECT    9    4    5                                                       
CONECT   10    4                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    3    7                                                       
CONECT   15    5                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0041942
HETATM    1  C1  UNL     1       3.054  -2.326  -0.201  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.640  -1.606   0.977  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.979  -0.512   0.844  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.606   0.139   2.017  1.00  0.00           O  
HETATM    5  S1  UNL     1       1.597   0.082  -0.770  1.00  0.00           S  
HETATM    6  C3  UNL     1       0.669   1.627  -0.750  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.702   1.326  -0.136  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.408   0.347  -0.906  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.858  -0.773  -0.464  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.726  -1.249   0.921  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.523  -1.600  -1.364  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.414   2.622  -0.050  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.868   3.541   0.611  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.637   2.870  -0.654  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.741  -3.380  -0.194  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.685  -1.852  -1.142  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.178  -2.294  -0.208  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.236   0.256   2.803  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.166   2.449  -0.237  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.464   1.942  -1.794  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.591   0.953   0.902  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.727  -1.671   1.142  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.466  -2.045   1.151  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.922  -0.417   1.604  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.507  -1.503  -1.564  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.665   3.072  -1.649  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3
CONECT    3    4    5
CONECT    4   18
CONECT    5    6
CONECT    6    7   19   20
CONECT    7    8   12   21
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   25
CONECT   12   13   13   14
CONECT   14   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
AMCC	HMDB
N-AMCC	HMDB
S-(N-Methylcarbamoyl)-N-acetylcysteine	HMDB
SNMCN-Acetylcysteine	HMDB
(2R)-2-[(1-Hydroxyethylidene)amino]-3-[(methyl-C-hydroxycarbonimidoyl)sulfanyl]propanoate	HMDB
(2R)-2-[(1-Hydroxyethylidene)amino]-3-[(methyl-C-hydroxycarbonimidoyl)sulphanyl]propanoate	HMDB
(2R)-2-[(1-Hydroxyethylidene)amino]-3-[(methyl-C-hydroxycarbonimidoyl)sulphanyl]propanoic acid	HMDB
N-Acetyl-S-(N-methylcarbamoyl)cysteine	KEGG

Chemical Formula

C₇H₁₂N₂O₄S

Average Molecular Weight

220.246

Monoisotopic Molecular Weight

220.051777572

IUPAC Name

(2R)-2-[(1-hydroxyethylidene)amino]-3-[(methyl-C-hydroxycarbonimidoyl)sulfanyl]propanoic acid

Traditional Name

AMCC

CAS Registry Number

103974-29-4

SMILES

[H][C@@](CSC(O)=NC)(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1

InChI Key

MXRPNYMMDLFYDL-YFKPBYRVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Fatty acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Imine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl-amino acid (CHEBI:2355 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.83 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-0.56	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	4.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.75 m³·mol⁻¹	ChemAxon
Polarizability	21.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.512	31661259
DarkChem	[M-H]-	144.993	31661259
DeepCCS	[M+H]+	144.629	30932474
DeepCCS	[M-H]-	142.234	30932474
DeepCCS	[M-2H]-	175.849	30932474
DeepCCS	[M+Na]+	150.663	30932474
AllCCS	[M+H]+	147.1	32859911
AllCCS	[M+H-H2O]+	143.8	32859911
AllCCS	[M+NH4]+	150.3	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	145.8	32859911
AllCCS	[M+Na-2H]-	147.1	32859911
AllCCS	[M+HCOO]-	148.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-S-(N-methylcarbamoyl)cysteine	[H][C@@](CSC(O)=NC)(N=C(C)O)C(O)=O	2970.7	Standard polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine	[H][C@@](CSC(O)=NC)(N=C(C)O)C(O)=O	1905.8	Standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine	[H][C@@](CSC(O)=NC)(N=C(C)O)C(O)=O	2112.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-S-(N-methylcarbamoyl)cysteine,1TMS,isomer #1	CN=C(O[Si](C)(C)C)SC[C@H](N=C(C)O)C(=O)O	1923.1	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,1TMS,isomer #2	CN=C(O)SC[C@H](N=C(C)O[Si](C)(C)C)C(=O)O	1999.9	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,1TMS,isomer #3	CN=C(O)SC[C@H](N=C(C)O)C(=O)O[Si](C)(C)C	1948.2	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,2TMS,isomer #1	CN=C(O[Si](C)(C)C)SC[C@H](N=C(C)O[Si](C)(C)C)C(=O)O	1959.5	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,2TMS,isomer #2	CN=C(O[Si](C)(C)C)SC[C@H](N=C(C)O)C(=O)O[Si](C)(C)C	1896.5	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,2TMS,isomer #3	CN=C(O)SC[C@H](N=C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1944.9	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,3TMS,isomer #1	CN=C(O[Si](C)(C)C)SC[C@H](N=C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1986.2	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,1TBDMS,isomer #1	CN=C(O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(C)O)C(=O)O	2109.8	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,1TBDMS,isomer #2	CN=C(O)SC[C@H](N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O	2225.2	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,1TBDMS,isomer #3	CN=C(O)SC[C@H](N=C(C)O)C(=O)O[Si](C)(C)C(C)(C)C	2168.0	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,2TBDMS,isomer #1	CN=C(O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O	2379.6	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,2TBDMS,isomer #2	CN=C(O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(C)O)C(=O)O[Si](C)(C)C(C)(C)C	2320.6	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,2TBDMS,isomer #3	CN=C(O)SC[C@H](N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2371.8	Semi standard non polar	33892256
N-Acetyl-S-(N-methylcarbamoyl)cysteine,3TBDMS,isomer #1	CN=C(O[Si](C)(C)C(C)(C)C)SC[C@H](N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2570.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9300000000-2082f4e940b06c74eb9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine GC-MS (3 TMS) - 70eV, Positive	splash10-0230-6926400000-39dae304f9c4b65c6d5b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 10V, Positive-QTOF	splash10-03k9-0930000000-50375fa2fa4128d04969	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 20V, Positive-QTOF	splash10-001i-4910000000-7622a6d913722eed9168	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 40V, Positive-QTOF	splash10-001i-9400000000-bfbd1b91e64be129a8cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 10V, Negative-QTOF	splash10-07bf-3940000000-319e10b4fd7973f56bac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 20V, Negative-QTOF	splash10-0a4i-9600000000-203442019885bd59d612	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 40V, Negative-QTOF	splash10-0a4i-9000000000-dccb476ae9a750977e33	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 10V, Negative-QTOF	splash10-0403-0900000000-a53be0995588082a3620	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 20V, Negative-QTOF	splash10-0059-4900000000-fc9a01cedf5615b7b5df	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 40V, Negative-QTOF	splash10-001i-9000000000-939858531147f63dee1b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 10V, Positive-QTOF	splash10-0a4i-9130000000-5335c23e4676d0fca75a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 20V, Positive-QTOF	splash10-0089-9700000000-11f276a16d181bb3cd4e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(N-methylcarbamoyl)cysteine 40V, Positive-QTOF	splash10-05gi-9200000000-b1ca844b8159bdaa3661	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111679

KNApSAcK ID

Not Available

Chemspider ID

97289

KEGG Compound ID

C11490

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108218

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-Acetyl-S-(N-methylcarbamoyl)cysteine (HMDB0041942)

MOL for HMDB0041942 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

3D MOL for HMDB0041942 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

3D SDF for HMDB0041942 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

3D-SDF for HMDB0041942 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

PDB for HMDB0041942 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

3D PDB for HMDB0041942 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

SMILES for HMDB0041942 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

INCHI for HMDB0041942 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

Structure for HMDB0041942 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

3D Structure for HMDB0041942 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra