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Showing metabocard for Thionitrous acid (HMDB0259019)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:55:18 UTC
Update Date2021-09-26 23:16:18 UTC
HMDB IDHMDB0259019
Secondary Accession NumbersNone
Metabolite Identification
Common NameThionitrous acid
DescriptionThionitrous acid, also known as S-nitrosothiol or HSN=O, belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. Based on a literature review a significant number of articles have been published on Thionitrous acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thionitrous acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thionitrous 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 HMDB0259019 (Thionitrous acid)


  Mrv1652309112122552D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 N   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
    2.6664   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
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3D MOL for HMDB0259019 (Thionitrous acid)

HMDB0259019
     RDKit          3D
Thionitrous acid
  4  3  0  0  0  0  0  0  0  0999 V2000
   -1.5934   -0.3927   -0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.3186    0.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    0.5684   -0.2620 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -0.4944    0.1060 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
M  END
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3D SDF for HMDB0259019 (Thionitrous acid)


  Mrv1652309112122552D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 N   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
    2.6664   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259019

> <DATABASE_NAME>
hmdb

> <SMILES>
SN=O

> <INCHI_IDENTIFIER>
InChI=1S/HNOS/c2-1-3/h(H,2,3)

> <INCHI_KEY>
ICRHORQIUXBEPA-UHFFFAOYSA-N

> <FORMULA>
HNOS

> <MOLECULAR_WEIGHT>
63.07

> <EXACT_MASS>
62.97788483

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.759423445037965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrososulfane

> <JCHEM_LOGP>
0.9117186576666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7972662042588334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7373948496794913

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
12.7129

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitrososulfane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259019 (Thionitrous acid)

HMDB0259019
     RDKit          3D
Thionitrous acid
  4  3  0  0  0  0  0  0  0  0999 V2000
   -1.5934   -0.3927   -0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.3186    0.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    0.5684   -0.2620 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -0.4944    0.1060 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
M  END
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PDB for HMDB0259019 (Thionitrous 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  N   UNK     0       3.644  -2.104   0.000  0.00  0.00           N+0
HETATM    2  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0       4.977  -1.334   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0259019 (Thionitrous acid)

COMPND    HMDB0259019
HETATM    1  O1  UNL     1      -1.593  -0.393  -0.213  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.830   0.319   0.369  1.00  0.00           N  
HETATM    3  S1  UNL     1       0.788   0.568  -0.262  1.00  0.00           S  
HETATM    4  H1  UNL     1       1.636  -0.494   0.106  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4
END
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SMILES for HMDB0259019 (Thionitrous acid)

SN=O
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INCHI for HMDB0259019 (Thionitrous acid)

InChI=1S/HNOS/c2-1-3/h(H,2,3)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Hydridosulfanido)oxidonitrogenChEBI
HSN=OChEBI
HSNOChEBI
NitrosomercaptanChEBI
NitrosothiolChEBI
S-NitrosothiolChEBI
(Hydridosulphanido)oxidonitrogenGenerator
S-NitrosothiolsHMDB
Chemical FormulaHNOS
Average Molecular Weight63.07
Monoisotopic Molecular Weight62.97788483
IUPAC Namenitrososulfane
Traditional Namenitrososulfane
CAS Registry NumberNot Available
SMILES
SN=O
InChI Identifier
InChI=1S/HNOS/c2-1-3/h(H,2,3)
InChI KeyICRHORQIUXBEPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
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
logP0.91ChemAxon
pKa (Strongest Acidic)0.8ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.71 m³·mol⁻¹ChemAxon
Polarizability4.76 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]+112.22730932474
DeepCCS[M-H]-110.46330932474
DeepCCS[M-2H]-145.67130932474
DeepCCS[M+Na]+119.07430932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-170.132859911
AllCCS[M+Na-2H]-178.532859911
AllCCS[M+HCOO]-187.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.4448 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid890.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid391.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid170.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid317.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid157.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid294.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid383.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)449.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid629.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid151.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid766.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid262.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid345.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate654.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA327.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water259.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thionitrous acidSN=O1042.6Standard polar33892256
Thionitrous acidSN=O658.0Standard non polar33892256
Thionitrous acidSN=O771.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thionitrous acid,1TMS,isomer #1C[Si](C)(C)SN=O845.3Semi standard non polar33892256
Thionitrous acid,1TMS,isomer #1C[Si](C)(C)SN=O875.0Standard non polar33892256
Thionitrous acid,1TMS,isomer #1C[Si](C)(C)SN=O1293.9Standard polar33892256
Thionitrous acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SN=O1080.4Semi standard non polar33892256
Thionitrous acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SN=O1110.9Standard non polar33892256
Thionitrous acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SN=O1386.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thionitrous acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-d3b701d5e34ffd0b71702021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thionitrous acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID9564255
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11389353
PDB IDNot Available
ChEBI ID65308
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 ]