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Showing metabocard for 2-Amino-3-nitrososulfanylpropanoic acid (HMDB0255660)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:28:00 UTC
Update Date2021-09-26 23:10:40 UTC
HMDB IDHMDB0255660
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-3-nitrososulfanylpropanoic acid
Description2-Amino-3-nitrososulfanylpropanoic acid belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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 a significant number of articles have been published on 2-Amino-3-nitrososulfanylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-3-nitrososulfanylpropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-3-nitrososulfanylpropanoic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255660 (2-Amino-3-nitrososulfanylpropanoic acid)

  Mrv1652309112117282D          

  9  8  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0255660 (2-Amino-3-nitrososulfanylpropanoic acid)

HMDB0255660
     RDKit          3D
2-Amino-3-nitrososulfanylpropanoic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.6535    1.4501   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.0930   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.1791    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.9377    0.6664 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    0.6354   -0.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.4857   -1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -0.8699   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -2.1018   -0.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -0.5389   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    1.7987    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    1.6488   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.0402   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.0046    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -1.2552    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -1.1687   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0255660 (2-Amino-3-nitrososulfanylpropanoic acid)

  Mrv1652309112117282D          

  9  8  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255660

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)

> <INCHI_KEY>
XOWVFANEOZMPKG-UHFFFAOYSA-N

> <FORMULA>
C3H6N2O3S

> <MOLECULAR_WEIGHT>
150.15

> <EXACT_MASS>
150.009913235

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.079008252343943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-2.5589042659000008

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.313913753394775

> <JCHEM_PKA_STRONGEST_BASIC>
8.335483914029481

> <JCHEM_POLAR_SURFACE_AREA>
92.75

> <JCHEM_REFRACTIVITY>
33.593

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255660 (2-Amino-3-nitrososulfanylpropanoic acid)

HMDB0255660
     RDKit          3D
2-Amino-3-nitrososulfanylpropanoic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.6535    1.4501   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.0930   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.1791    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.9377    0.6664 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    0.6354   -0.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.4857   -1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -0.8699   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -2.1018   -0.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -0.5389   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    1.7987    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    1.6488   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.0402   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.0046    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -1.2552    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -1.1687   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0255660 (2-Amino-3-nitrososulfanylpropanoic acid)

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       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       5.954   4.977   0.000  0.00  0.00           N+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
CONECT    1    2    7                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0255660 (2-Amino-3-nitrososulfanylpropanoic acid)

COMPND    HMDB0257417
HETATM    1  N1  UNL     1      -0.272  -1.315  -1.165  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.360  -0.049  -0.473  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.388  -0.103   0.841  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.140  -0.476   0.577  1.00  0.00           S  
HETATM    5  N2  UNL     1       2.930   0.843  -0.276  1.00  0.00           N  
HETATM    6  O1  UNL     1       4.107   0.983  -0.064  1.00  0.00           O  
HETATM    7  C3  UNL     1      -1.792   0.215  -0.189  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.709  -0.569  -0.525  1.00  0.00           O  
HETATM    9  O3  UNL     1      -2.192   1.380   0.484  1.00  0.00           O  
HETATM   10  H1  UNL     1       0.578  -1.852  -0.876  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.097  -1.903  -0.914  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.050   0.733  -1.154  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.225   0.824   1.424  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.029  -0.957   1.413  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.968   2.246   0.002  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    7   12
CONECT    3    4   13   14
CONECT    4    5
CONECT    5    6    6
CONECT    7    8    8    9
CONECT    9   15
END
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SMILES for HMDB0255660 (2-Amino-3-nitrososulfanylpropanoic acid)

NC(CSN=O)C(O)=O
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INCHI for HMDB0255660 (2-Amino-3-nitrososulfanylpropanoic acid)

InChI=1S/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3-nitrososulfanylpropanoateGenerator
2-Amino-3-nitrososulphanylpropanoateGenerator
2-Amino-3-nitrososulphanylpropanoic acidGenerator
2-Amino-3-(nitrososulfanyl)propanoateHMDB
2-Amino-3-(nitrososulphanyl)propanoateHMDB
2-Amino-3-(nitrososulphanyl)propanoic acidHMDB
Chemical FormulaC3H6N2O3S
Average Molecular Weight150.15
Monoisotopic Molecular Weight150.009913235
IUPAC Name2-amino-3-(nitrososulfanyl)propanoic acid
Traditional Name2-amino-3-(nitrososulfanyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CSN=O)C(O)=O
InChI Identifier
InChI=1S/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)
InChI KeyXOWVFANEOZMPKG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Organic s-nitroso compound
  • Amino acid
  • Nitrosothiol
  • Nitrosothiol-group
  • Organic nitroso compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • 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
Predicted Chromatographic Properties
Spectra
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 ID2605480
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3359494
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 ]