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Showing metabocard for S-Nitrosopenicillamine (HMDB0257420)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:22:59 UTC
Update Date2021-09-26 23:13:46 UTC
HMDB IDHMDB0257420
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Nitrosopenicillamine
DescriptionS-Nitrosopenicillamine, also known as S-nitroso-3-mercaptovaline, 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 a significant number of articles have been published on S-Nitrosopenicillamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-nitrosopenicillamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-Nitrosopenicillamine 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 HMDB0257420 (S-Nitrosopenicillamine)

  Mrv1652309112120232D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.1105    0.0000 C   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
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    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
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   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
M  END
Download

3D MOL for HMDB0257420 (S-Nitrosopenicillamine)

HMDB0257420
     RDKit          3D
S-Nitrosopenicillamine
 21 20  0  0  0  0  0  0  0  0999 V2000
    0.7626    0.3054    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.1231    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -1.4463   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.1207   -1.1200 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.3068   -1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.3148   -0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.4465   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -0.8506   -1.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.6912    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    1.1733    1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    1.2686   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.1021    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.3475    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    1.3521    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -2.0440    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -1.9286   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -1.2459   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -1.3022    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -1.8830   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -0.3004   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    2.2829   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0257420 (S-Nitrosopenicillamine)

  Mrv1652309112120232D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.1105    0.0000 C   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
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    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
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   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
M  END
> <DATABASE_ID>
HMDB0257420

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(SN=O)C(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3S/c1-5(2,11-7-10)3(6)4(8)9/h3H,6H2,1-2H3,(H,8,9)

> <INCHI_KEY>
QLPXHECKUSZTMH-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O3S

> <MOLECULAR_WEIGHT>
178.21

> <EXACT_MASS>
178.041213364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.337460057305837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methyl-3-(nitrososulfanyl)butanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-1.6844020580292705

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6629676031688403

> <JCHEM_PKA_STRONGEST_BASIC>
8.499806511940076

> <JCHEM_POLAR_SURFACE_AREA>
92.75

> <JCHEM_REFRACTIVITY>
42.484

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-methyl-3-(nitrososulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257420 (S-Nitrosopenicillamine)

HMDB0257420
     RDKit          3D
S-Nitrosopenicillamine
 21 20  0  0  0  0  0  0  0  0999 V2000
    0.7626    0.3054    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.1231    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -1.4463   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.1207   -1.1200 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.3068   -1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.3148   -0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.4465   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -0.8506   -1.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.6912    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    1.1733    1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    1.2686   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.1021    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.3475    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    1.3521    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -2.0440    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -1.9286   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -1.2459   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -1.3022    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -1.8830   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -0.3004   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    2.2829   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0257420 (S-Nitrosopenicillamine)

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       3.850   0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.700  -2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.390  -4.001   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.160  -0.000   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM   10  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM   11  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                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0257420 (S-Nitrosopenicillamine)

COMPND    HMDB0257420
HETATM    1  C1  UNL     1       0.763   0.305   1.501  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.468  -0.123   0.100  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.204  -1.446  -0.123  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.964   1.121  -1.120  1.00  0.00           S  
HETATM    5  N1  UNL     1       2.683   1.307  -1.148  1.00  0.00           N  
HETATM    6  O1  UNL     1       3.187   2.315  -0.725  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.005  -0.447  -0.043  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.207  -0.851  -1.419  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.882   0.691   0.330  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.827   1.173   1.495  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.776   1.269  -0.543  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.847   0.102   1.751  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.180  -0.348   2.191  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.486   1.352   1.728  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.003  -2.044   0.797  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.819  -1.929  -1.043  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.289  -1.246  -0.259  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.226  -1.302   0.628  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.329  -1.883  -1.523  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.929  -0.300  -1.904  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.713   2.283  -0.672  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    7
CONECT    3   15   16   17
CONECT    4    5
CONECT    5    6    6
CONECT    7    8    9   18
CONECT    8   19   20
CONECT    9   10   10   11
CONECT   11   21
END
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SMILES for HMDB0257420 (S-Nitrosopenicillamine)

CC(C)(SN=O)C(N)C(O)=O
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INCHI for HMDB0257420 (S-Nitrosopenicillamine)

InChI=1S/C5H10N2O3S/c1-5(2,11-7-10)3(6)4(8)9/h3H,6H2,1-2H3,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3-methyl-3-(nitrososulfanyl)butanoateHMDB
2-Amino-3-methyl-3-(nitrososulphanyl)butanoateHMDB
2-Amino-3-methyl-3-(nitrososulphanyl)butanoic acidHMDB
S-Nitroso-3-mercaptovalineMeSH
Chemical FormulaC5H10N2O3S
Average Molecular Weight178.21
Monoisotopic Molecular Weight178.041213364
IUPAC Name2-amino-3-methyl-3-(nitrososulfanyl)butanoic acid
Traditional Name2-amino-3-methyl-3-(nitrososulfanyl)butanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)(SN=O)C(N)C(O)=O
InChI Identifier
InChI=1S/C5H10N2O3S/c1-5(2,11-7-10)3(6)4(8)9/h3H,6H2,1-2H3,(H,8,9)
InChI KeyQLPXHECKUSZTMH-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentValine and derivatives
Alternative Parents
Substituents
  • Valine or derivatives
  • Alpha-amino acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Thia fatty acid
  • Fatty acyl
  • Fatty acid
  • Organic s-nitroso compound
  • Amino acid
  • Nitrosothiol
  • Nitrosothiol-group
  • Organic nitroso compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organosulfur compound
  • Primary amine
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • 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 ID7969800
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9794033
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 ]