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Showing metabocard for Nitrosylsulfuric acid (HMDB0034828)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:45:25 UTC
Update Date2023-02-21 17:24:24 UTC
HMDB IDHMDB0034828
Secondary Accession Numbers
  • HMDB34828
Metabolite Identification
Common NameNitrosylsulfuric acid
DescriptionNitrosylsulfuric acid, also known as nitrosylsulfate, belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion. Based on a literature review a significant number of articles have been published on Nitrosylsulfuric acid.
Structure
Data?1677000264
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034828 (Nitrosylsulfuric acid)


  Mrv0541 05061308052D          

  7  6  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0034828 (Nitrosylsulfuric acid)

HMDB0034828
     RDKit          3D
Nitrosylsulfuric acid
  8  7  0  0  0  0  0  0  0  0999 V2000
    2.5441    0.1908    0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -0.2537   -0.3273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -1.0076   -0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.3662   -0.0238 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4325   -0.5756   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -1.0667    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    1.2496    0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    1.8294   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
M  END
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3D SDF for HMDB0034828 (Nitrosylsulfuric acid)


  Mrv0541 05061308052D          

  7  6  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034828

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)ON=O

> <INCHI_IDENTIFIER>
InChI=1S/HNO5S/c2-1-6-7(3,4)5/h(H,3,4,5)

> <INCHI_KEY>
VQTGUFBGYOIUFS-UHFFFAOYSA-N

> <FORMULA>
HNO5S

> <MOLECULAR_WEIGHT>
127.077

> <EXACT_MASS>
126.957542837

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
8.013959311158988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitrosooxy)sulfonic acid

> <JCHEM_LOGP>
-0.07710904166666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.14752811008658

> <JCHEM_PKA_STRONGEST_BASIC>
-6.472362106721552

> <JCHEM_POLAR_SURFACE_AREA>
93.02999999999999

> <JCHEM_REFRACTIVITY>
18.7135

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitrosylsulfuric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0034828 (Nitrosylsulfuric acid)

HMDB0034828
     RDKit          3D
Nitrosylsulfuric acid
  8  7  0  0  0  0  0  0  0  0999 V2000
    2.5441    0.1908    0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -0.2537   -0.3273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -1.0076   -0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.3662   -0.0238 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4325   -0.5756   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -1.0667    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    1.2496    0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    1.8294   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
M  END
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PDB for HMDB0034828 (Nitrosylsulfuric acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    2  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    7                                                            
CONECT    6    1    7                                                       
CONECT    7    3    4    5    6                                             
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0034828 (Nitrosylsulfuric acid)

COMPND    HMDB0034828
HETATM    1  O1  UNL     1       2.544   0.191   0.659  1.00  0.00           O  
HETATM    2  N1  UNL     1       1.895  -0.254  -0.327  1.00  0.00           N  
HETATM    3  O2  UNL     1       0.785  -1.008  -0.008  1.00  0.00           O  
HETATM    4  S1  UNL     1      -0.794  -0.366  -0.024  1.00  0.00           S  
HETATM    5  O3  UNL     1      -1.432  -0.576  -1.355  1.00  0.00           O  
HETATM    6  O4  UNL     1      -1.603  -1.067   1.048  1.00  0.00           O  
HETATM    7  O5  UNL     1      -0.725   1.250   0.402  1.00  0.00           O  
HETATM    8  H1  UNL     1      -0.670   1.829  -0.395  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8
END
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SMILES for HMDB0034828 (Nitrosylsulfuric acid)

OS(=O)(=O)ON=O
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INCHI for HMDB0034828 (Nitrosylsulfuric acid)

InChI=1S/HNO5S/c2-1-6-7(3,4)5/h(H,3,4,5)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
NitrosylsulfateGenerator
NitrosylsulphateGenerator
Nitrosylsulphuric acidGenerator
Chamber crystalsHMDB
Lead chamber crystalsHMDB
NitroseHMDB
Nitrososulfuric acidHMDB
Nitrosulfonic acidHMDB
Nitrosyl hydrogen sulfateHMDB
Nitrosyl hydrogen sulphateHMDB
Nitrosyl sulfateHMDB
Nitrosyl sulphateHMDB
Nitroxylsulfuric acidHMDB
Sulfuric acid monoanhydride with nitrous acidHMDB
Sulfuric acid, anhydride with nitrous acid (1:1)HMDB
Sulfuric acid, monoanhydride with nitrous acidHMDB
(Nitrosooxy)sulfonateGenerator
(Nitrosooxy)sulphonateGenerator
(Nitrosooxy)sulphonic acidGenerator
Chemical FormulaHNO5S
Average Molecular Weight127.077
Monoisotopic Molecular Weight126.957542837
IUPAC Name(nitrosooxy)sulfonic acid
Traditional Namenitrosylsulfuric acid
CAS Registry Number7782-78-7
SMILES
OS(=O)(=O)ON=O
InChI Identifier
InChI=1S/HNO5S/c2-1-6-7(3,4)5/h(H,3,4,5)
InChI KeyVQTGUFBGYOIUFS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal sulfates
Direct ParentNon-metal sulfates
Alternative Parents
Substituents
  • Non-metal sulfate
  • Inorganic nitrite
  • Inorganic oxide
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point73.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.077ChemAxon
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area93.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.71 m³·mol⁻¹ChemAxon
Polarizability8.01 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
DarkChem[M+H]+123.81231661259
DarkChem[M-H]-117.86631661259
DeepCCS[M+H]+117.0430932474
DeepCCS[M-H]-115.1330932474
DeepCCS[M-2H]-151.00830932474
DeepCCS[M+Na]+125.41630932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+132.932859911
AllCCS[M+Na]+134.032859911
AllCCS[M-H]-115.632859911
AllCCS[M+Na-2H]-119.432859911
AllCCS[M+HCOO]-123.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nitrosylsulfuric acidOS(=O)(=O)ON=O1489.0Standard polar33892256
Nitrosylsulfuric acidOS(=O)(=O)ON=O843.0Standard non polar33892256
Nitrosylsulfuric acidOS(=O)(=O)ON=O971.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nitrosylsulfuric acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)ON=O1206.9Semi standard non polar33892256
Nitrosylsulfuric acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)ON=O1150.7Standard non polar33892256
Nitrosylsulfuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)ON=O1444.8Semi standard non polar33892256
Nitrosylsulfuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)ON=O1449.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosylsulfuric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-005a-9400000000-d08a2c7d0ff12b9792d52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosylsulfuric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosylsulfuric 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 - Nitrosylsulfuric acid 10V, Positive-QTOFsplash10-004i-0900000000-66d2fb0e545e3a8d8efc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 20V, Positive-QTOFsplash10-004j-7900000000-2cfa7686eebda6c191312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 40V, Positive-QTOFsplash10-003r-9400000000-9e1ad96192cb48bc6bcf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 10V, Negative-QTOFsplash10-004i-0900000000-fb661f77d840e8931a492016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 20V, Negative-QTOFsplash10-004i-2900000000-410cc3066d61c164267b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 40V, Negative-QTOFsplash10-004j-8900000000-4130147b529f24b55ecb2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 10V, Negative-QTOFsplash10-004i-0900000000-8a099db29fabbfc78b4e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 20V, Negative-QTOFsplash10-004i-0900000000-8a099db29fabbfc78b4e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 40V, Negative-QTOFsplash10-004i-0900000000-8a099db29fabbfc78b4e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 10V, Positive-QTOFsplash10-001i-9000000000-ed3dc6b35f668f33ae1c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 20V, Positive-QTOFsplash10-0059-6900000000-e873daf03ff01eaeec3e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosylsulfuric acid 40V, Positive-QTOFsplash10-053s-9200000000-9638efab036f5e8061a42021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013389
KNApSAcK IDNot Available
Chemspider ID74147
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitrosylsulfuric acid
METLIN IDNot Available
PubChem Compound82157
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .