Hmdb loader

Showing metabocard for S-Nitroso-N-acetylcysteine (HMDB0257414)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:22:34 UTC
Update Date2021-09-26 23:13:46 UTC
HMDB IDHMDB0257414
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Nitroso-N-acetylcysteine
DescriptionS-Nitroso-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. Based on a literature review a significant number of articles have been published on S-Nitroso-N-acetylcysteine. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-nitroso-n-acetylcysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-Nitroso-N-acetylcysteine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257414 (S-Nitroso-N-acetylcysteine)


  Mrv1652309112120222D          

 12 11  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257414 (S-Nitroso-N-acetylcysteine)

HMDB0257414
     RDKit          3D
S-Nitroso-N-acetylcysteine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.3194   -0.8003   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.2673   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.0084   -1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.0723    0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    0.4507    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.6026    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024   -0.1110   -0.0200 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -1.4031    0.4827 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -1.8817   -0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.7218    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.1746    1.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    2.4454    0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -1.9043    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -0.3749    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -0.5854   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -0.2980    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    0.6368   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.5504   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.7544    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    3.1680    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0257414 (S-Nitroso-N-acetylcysteine)


  Mrv1652309112120222D          

 12 11  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257414

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(CSN=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O4S/c1-3(8)6-4(5(9)10)2-12-7-11/h4H,2H2,1H3,(H,6,8)(H,9,10)

> <INCHI_KEY>
QTJKCQPXTOYYHJ-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O4S

> <MOLECULAR_WEIGHT>
192.19

> <EXACT_MASS>
192.02047792

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.082791301237577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetamido-3-(nitrososulfanyl)propanoic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.4778566323333332

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.980324247680176

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0973043259050876

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7774886066656528

> <JCHEM_POLAR_SURFACE_AREA>
95.83

> <JCHEM_REFRACTIVITY>
43.03680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-3-(nitrososulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257414 (S-Nitroso-N-acetylcysteine)

HMDB0257414
     RDKit          3D
S-Nitroso-N-acetylcysteine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.3194   -0.8003   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.2673   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.0084   -1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.0723    0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    0.4507    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.6026    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024   -0.1110   -0.0200 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -1.4031    0.4827 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -1.8817   -0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.7218    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.1746    1.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    2.4454    0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -1.9043    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -0.3749    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -0.5854   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -0.2980    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    0.6368   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.5504   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.7544    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    3.1680    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
 12 20  1  0
M  END
Download

PDB for HMDB0257414 (S-Nitroso-N-acetylcysteine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.620   2.667   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       8.621   3.437   0.000  0.00  0.00           S+0
HETATM    8  N   UNK     0       9.955   2.667   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.287   5.747   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.620   5.747   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0257414 (S-Nitroso-N-acetylcysteine)

COMPND    HMDB0257414
HETATM    1  C1  UNL     1      -3.319  -0.800  -0.014  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.016  -0.267  -0.488  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.803   0.008  -1.682  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.990  -0.072   0.470  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.309   0.451   0.045  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.330  -0.603   0.437  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.002  -0.111  -0.020  1.00  0.00           S  
HETATM    8  N2  UNL     1       4.085  -1.403   0.483  1.00  0.00           N  
HETATM    9  O2  UNL     1       4.781  -1.882  -0.375  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.569   1.722   0.735  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.280   2.175   1.542  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.734   2.445   0.524  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.178  -1.904   0.107  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.547  -0.375   1.003  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.149  -0.585  -0.724  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.142  -0.298   1.493  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.321   0.637  -1.032  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.047  -1.550  -0.059  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.230  -0.754   1.529  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.016   3.168   1.160  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5   16
CONECT    5    6   10   17
CONECT    6    7   18   19
CONECT    7    8
CONECT    8    9    9
CONECT   10   11   11   12
CONECT   12   20
END
Download

SMILES for HMDB0257414 (S-Nitroso-N-acetylcysteine)

CC(=O)NC(CSN=O)C(O)=O
Download

INCHI for HMDB0257414 (S-Nitroso-N-acetylcysteine)

InChI=1S/C5H8N2O4S/c1-3(8)6-4(5(9)10)2-12-7-11/h4H,2H2,1H3,(H,6,8)(H,9,10)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[(1-Hydroxyethylidene)amino]-3-(nitrososulfanyl)propanoateHMDB
2-[(1-Hydroxyethylidene)amino]-3-(nitrososulphanyl)propanoateHMDB
2-[(1-Hydroxyethylidene)amino]-3-(nitrososulphanyl)propanoic acidHMDB
Chemical FormulaC5H8N2O4S
Average Molecular Weight192.19
Monoisotopic Molecular Weight192.02047792
IUPAC Name2-acetamido-3-(nitrososulfanyl)propanoic acid
Traditional Name2-acetamido-3-(nitrososulfanyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC(CSN=O)C(O)=O
InChI Identifier
InChI=1S/C5H8N2O4S/c1-3(8)6-4(5(9)10)2-12-7-11/h4H,2H2,1H3,(H,6,8)(H,9,10)
InChI KeyQTJKCQPXTOYYHJ-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • Acetamide
  • Carboxamide group
  • Organic s-nitroso compound
  • Nitrosothiol
  • Nitrosothiol-group
  • Secondary carboxylic acid amide
  • Organic nitroso compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organonitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.06ALOGPS
logP-0.48ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.1ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.04 m³·mol⁻¹ChemAxon
Polarizability17.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.57330932474
DeepCCS[M-H]-125.85530932474
DeepCCS[M-2H]-163.10530932474
DeepCCS[M+Na]+138.3430932474
AllCCS[M+H]+140.832859911
AllCCS[M+H-H2O]+137.232859911
AllCCS[M+NH4]+144.232859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-137.332859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-140.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Nitroso-N-acetylcysteineCC(=O)NC(CSN=O)C(O)=O2420.3Standard polar33892256
S-Nitroso-N-acetylcysteineCC(=O)NC(CSN=O)C(O)=O1521.9Standard non polar33892256
S-Nitroso-N-acetylcysteineCC(=O)NC(CSN=O)C(O)=O1771.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-Nitroso-N-acetylcysteine,2TMS,isomer #1CC(=O)N(C(CSN=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1684.5Semi standard non polar33892256
S-Nitroso-N-acetylcysteine,2TMS,isomer #1CC(=O)N(C(CSN=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1714.2Standard non polar33892256
S-Nitroso-N-acetylcysteine,2TMS,isomer #1CC(=O)N(C(CSN=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2394.7Standard polar33892256
S-Nitroso-N-acetylcysteine,2TBDMS,isomer #1CC(=O)N(C(CSN=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2145.0Semi standard non polar33892256
S-Nitroso-N-acetylcysteine,2TBDMS,isomer #1CC(=O)N(C(CSN=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2155.9Standard non polar33892256
S-Nitroso-N-acetylcysteine,2TBDMS,isomer #1CC(=O)N(C(CSN=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2510.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-Nitroso-N-acetylcysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-6138b4d2b5c54378ab2e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Nitroso-N-acetylcysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Nitroso-N-acetylcysteine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Nitroso-N-acetylcysteine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Nitroso-N-acetylcysteine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Nitroso-N-acetylcysteine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8488944
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10313479
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]