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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 06:51:18 UTC

Update Date

2021-09-26 22:50:25 UTC

HMDB ID

HMDB0242714

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid

Description

SCHEMBL2853312 belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on SCHEMBL2853312. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-2-amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309072109012D          

 14 13  0  0  0  0            999 V2000
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242714

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(SC(=O)CN=O)C(N)C(O)=O

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

> <INCHI_KEY>
LPQSWWYVVYRQCA-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O4S

> <MOLECULAR_WEIGHT>
220.24

> <EXACT_MASS>
220.051778048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.137320861530405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methyl-3-[(2-nitrosoacetyl)sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.645254278212171

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.149918074917615

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7145309210992852

> <JCHEM_PKA_STRONGEST_BASIC>
8.436666864814955

> <JCHEM_POLAR_SURFACE_AREA>
109.82

> <JCHEM_REFRACTIVITY>
49.97330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-methyl-3-[(2-nitrosoacetyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0       6.160  -1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.700  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.010  -4.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.700  -5.335   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.470  -1.334   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       4.620  -2.667   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0242714
HETATM    1  C1  UNL     1      -0.575  -1.375  -1.489  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.448  -0.374  -0.387  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.737  -1.119   0.919  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.156   0.396  -0.240  1.00  0.00           S  
HETATM    5  C4  UNL     1       2.442  -0.715   0.235  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.235  -1.896   0.433  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.829  -0.207   0.401  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.919   1.199   0.142  1.00  0.00           N  
HETATM    9  O2  UNL     1       2.951   1.886   0.046  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.507   0.687  -0.596  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.836   0.152  -0.576  1.00  0.00           N  
HETATM   12  C7  UNL     1      -1.403   1.808   0.341  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.353   2.478   0.531  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.514   2.178   1.083  1.00  0.00           O  
HETATM   15  H1  UNL     1      -0.586  -0.867  -2.486  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.577  -1.850  -1.389  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.167  -2.197  -1.443  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.521  -0.444   1.766  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.805  -1.417   0.972  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.061  -1.985   1.002  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.181  -0.377   1.443  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.546  -0.698  -0.304  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.359   1.121  -1.631  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.250   0.077   0.384  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.451   0.829  -1.099  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.443   2.711   1.942  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   10
CONECT    3   18   19   20
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   21   22
CONECT    8    9    9
CONECT   10   11   12   23
CONECT   11   24   25
CONECT   12   13   13   14
CONECT   14   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoate	Generator
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulphanylbutanoate	Generator
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulphanylbutanoic acid	Generator

Chemical Formula

C₇H₁₂N₂O₄S

Average Molecular Weight

220.24

Monoisotopic Molecular Weight

220.051778048

IUPAC Name

2-amino-3-methyl-3-[(2-nitrosoacetyl)sulfanyl]butanoic acid

Traditional Name

2-amino-3-methyl-3-[(2-nitrosoacetyl)sulfanyl]butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(SC(=O)CN=O)C(N)C(O)=O

InChI Identifier

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

InChI Key

LPQSWWYVVYRQCA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid
Methyl-branched fatty acid
Thia fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Amino acid
Carbothioic s-ester
Thiocarboxylic acid ester
Organic nitroso compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
C-nitroso compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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
logP	-1.4	ALOGPS
logP	-2.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.97 m³·mol⁻¹	ChemAxon
Polarizability	20.14 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
DeepCCS	[M+H]+	145.565	30932474
DeepCCS	[M-H]-	141.737	30932474
DeepCCS	[M-2H]-	179.008	30932474
DeepCCS	[M+Na]+	154.627	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid	CC(C)(SC(=O)CN=O)C(N)C(O)=O	2293.5	Standard polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid	CC(C)(SC(=O)CN=O)C(N)C(O)=O	1642.3	Standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid	CC(C)(SC(=O)CN=O)C(N)C(O)=O	1924.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TMS,isomer #1	CC(C)(SC(=O)CN=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1846.4	Semi standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TMS,isomer #1	CC(C)(SC(=O)CN=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1823.0	Standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TMS,isomer #1	CC(C)(SC(=O)CN=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2462.3	Standard polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TMS,isomer #2	CC(C)(SC(=O)CN=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1936.2	Semi standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TMS,isomer #2	CC(C)(SC(=O)CN=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1885.0	Standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TMS,isomer #2	CC(C)(SC(=O)CN=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2614.5	Standard polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,3TMS,isomer #1	CC(C)(SC(=O)CN=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1971.2	Semi standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,3TMS,isomer #1	CC(C)(SC(=O)CN=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1983.7	Standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,3TMS,isomer #1	CC(C)(SC(=O)CN=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2266.3	Standard polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TBDMS,isomer #1	CC(C)(SC(=O)CN=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2283.9	Semi standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TBDMS,isomer #1	CC(C)(SC(=O)CN=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2247.1	Standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TBDMS,isomer #1	CC(C)(SC(=O)CN=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2605.7	Standard polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TBDMS,isomer #2	CC(C)(SC(=O)CN=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2407.2	Semi standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TBDMS,isomer #2	CC(C)(SC(=O)CN=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2297.4	Standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,2TBDMS,isomer #2	CC(C)(SC(=O)CN=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2699.3	Standard polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,3TBDMS,isomer #1	CC(C)(SC(=O)CN=O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2660.0	Semi standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,3TBDMS,isomer #1	CC(C)(SC(=O)CN=O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2567.5	Standard non polar	33892256
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid,3TBDMS,isomer #1	CC(C)(SC(=O)CN=O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2554.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9200000000-7fa22bfded6459bfd77e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid 10V, Positive-QTOF	splash10-00xr-6960000000-2182a55dee1724724f9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid 20V, Positive-QTOF	splash10-05g3-9300000000-39c941fd3abc6eccbd5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid 40V, Positive-QTOF	splash10-05fu-9100000000-12a2c2436ec35bd3e269	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid 10V, Negative-QTOF	splash10-0f89-9800000000-632bc42449f74e84d93b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid 20V, Negative-QTOF	splash10-001i-9100000000-45f34bcec52b58d3c10c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid 40V, Negative-QTOF	splash10-001i-9100000000-e044fc2800490fda25b6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11258903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22242589

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid (HMDB0242714)

MOL for HMDB0242714 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

3D MOL for HMDB0242714 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

3D SDF for HMDB0242714 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

3D-SDF for HMDB0242714 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

PDB for HMDB0242714 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

3D PDB for HMDB0242714 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

SMILES for HMDB0242714 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

INCHI for HMDB0242714 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

Structure for HMDB0242714 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

3D Structure for HMDB0242714 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra