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Showing metabocard for Methanesulfinic acid (HMDB0254519)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:51:22 UTC
Update Date2021-09-26 23:08:34 UTC
HMDB IDHMDB0254519
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethanesulfinic acid
DescriptionMethanesulfinic acid, also known as methylsulfinate or msa acid, belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H). Based on a literature review a significant number of articles have been published on Methanesulfinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methanesulfinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methanesulfinic 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 HMDB0254519 (Methanesulfinic acid)


  Mrv1652309112115512D          

  4  3  0  0  0  0            999 V2000
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   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  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
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3D MOL for HMDB0254519 (Methanesulfinic acid)

HMDB0254519
     RDKit          3D
Methanesulfinic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.0771   -0.1368   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    0.4860    0.1884 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.7452    1.6415   -0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -0.6863    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    0.6682    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -1.0726    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -0.2420   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -0.6580    0.8353 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
M  END
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3D SDF for HMDB0254519 (Methanesulfinic acid)


  Mrv1652309112115512D          

  4  3  0  0  0  0            999 V2000
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   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  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254519

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)

> <INCHI_KEY>
XNEFVTBPCXGIRX-UHFFFAOYSA-N

> <FORMULA>
CH4O2S

> <MOLECULAR_WEIGHT>
80.1

> <EXACT_MASS>
79.993200543

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.826419134928902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfinic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.7258

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9999999999999996

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
15.709

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfinic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254519 (Methanesulfinic acid)

HMDB0254519
     RDKit          3D
Methanesulfinic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.0771   -0.1368   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    0.4860    0.1884 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.7452    1.6415   -0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -0.6863    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    0.6682    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -1.0726    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -0.2420   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -0.6580    0.8353 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
M  END
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PDB for HMDB0254519 (Methanesulfinic 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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0254519 (Methanesulfinic acid)

COMPND    HMDB0254519
HETATM    1  C1  UNL     1      -1.077  -0.137  -0.017  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.590   0.486   0.188  1.00  0.00           S  
HETATM    3  O1  UNL     1       0.745   1.641  -0.803  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.767  -0.686   0.022  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.765   0.668   0.371  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.272  -1.073   0.501  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.338  -0.242  -1.097  1.00  0.00           H  
HETATM    8  H4  UNL     1       2.350  -0.658   0.835  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    3    4
CONECT    4    8
END
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SMILES for HMDB0254519 (Methanesulfinic acid)

CS(O)=O
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INCHI for HMDB0254519 (Methanesulfinic acid)

InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methylsulfinic acidChEBI
MethylsulfinateGenerator
MethylsulphinateGenerator
Methylsulphinic acidGenerator
MethanesulfinateGenerator
MethanesulphinateGenerator
Methanesulphinic acidGenerator
MSA acidHMDB
Methane sulfinic acidHMDB
Methanesulfinic acid, sodium saltHMDB
Chemical FormulaCH4O2S
Average Molecular Weight80.1
Monoisotopic Molecular Weight79.993200543
IUPAC Namemethanesulfinic acid
Traditional Namemethanesulfinic acid
CAS Registry NumberNot Available
SMILES
CS(O)=O
InChI Identifier
InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)
InChI KeyXNEFVTBPCXGIRX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassSulfinic acids and derivatives
Sub ClassSulfinic acids
Direct ParentSulfinic acids
Alternative Parents
Substituents
  • Sulfinic acid
  • Alkanesulfinic acid
  • Alkanesulfinic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • 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-0.68ALOGPS
logP-0.73ChemAxon
logS-0.45ALOGPS
pKa (Strongest Acidic)2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.71 m³·mol⁻¹ChemAxon
Polarizability6.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+126.92730932474
DeepCCS[M-H]-124.72330932474
DeepCCS[M-2H]-160.94730932474
DeepCCS[M+Na]+135.35330932474
AllCCS[M+H]+111.332859911
AllCCS[M+H-H2O]+106.932859911
AllCCS[M+NH4]+115.432859911
AllCCS[M+Na]+116.632859911
AllCCS[M-H]-147.132859911
AllCCS[M+Na-2H]-154.032859911
AllCCS[M+HCOO]-161.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methanesulfinic acidCS(O)=O1827.7Standard polar33892256
Methanesulfinic acidCS(O)=O753.7Standard non polar33892256
Methanesulfinic acidCS(O)=O703.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methanesulfinic acid,1TMS,isomer #1CS(=O)O[Si](C)(C)C860.4Semi standard non polar33892256
Methanesulfinic acid,1TMS,isomer #1CS(=O)O[Si](C)(C)C950.6Standard non polar33892256
Methanesulfinic acid,1TMS,isomer #1CS(=O)O[Si](C)(C)C1011.0Standard polar33892256
Methanesulfinic acid,1TBDMS,isomer #1CS(=O)O[Si](C)(C)C(C)(C)C1107.5Semi standard non polar33892256
Methanesulfinic acid,1TBDMS,isomer #1CS(=O)O[Si](C)(C)C(C)(C)C1229.4Standard non polar33892256
Methanesulfinic acid,1TBDMS,isomer #1CS(=O)O[Si](C)(C)C(C)(C)C1181.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methanesulfinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9000000000-55db7180feda06c53d572021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methanesulfinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfinic acid 10V, Negative-QTOFsplash10-004i-9000000000-f5d08a6b62da7151d92e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfinic acid 20V, Negative-QTOFsplash10-004i-9000000000-f5d08a6b62da7151d92e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfinic acid 40V, Negative-QTOFsplash10-004i-9000000000-4bb958f6a5103f49602a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfinic acid 10V, Positive-QTOFsplash10-03di-9000000000-e68cd0e8550c7f0c56462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfinic acid 20V, Positive-QTOFsplash10-03di-9000000000-e68cd0e8550c7f0c56462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanesulfinic acid 40V, Positive-QTOFsplash10-03di-9000000000-4735739ddc785bad97942021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID78708
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87251
PDB IDNot Available
ChEBI ID133897
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 ]