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Showing metabocard for 2-Oxido-1,2,5-oxadiazol-2-ium (HMDB0246696)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:42:52 UTC
Update Date2021-09-26 22:55:56 UTC
HMDB IDHMDB0246696
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Oxido-1,2,5-oxadiazol-2-ium
Description2-Oxido-1,2,5-oxadiazol-2-ium belongs to the class of organic compounds known as furoxans. Furoxans are compounds containing a furoxan (1,2,5-oxadiazol-2-ium-2-olate) moiety. Based on a literature review very few articles have been published on 2-Oxido-1,2,5-oxadiazol-2-ium. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-oxido-1,2,5-oxadiazol-2-ium is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Oxido-1,2,5-oxadiazol-2-ium 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 HMDB0246696 (2-Oxido-1,2,5-oxadiazol-2-ium)


  Mrv1652309112101432D          

  6  6  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
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3D MOL for HMDB0246696 (2-Oxido-1,2,5-oxadiazol-2-ium)

HMDB0246696
     RDKit          3D
2-Oxido-1,2,5-oxadiazol-2-ium
  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3547    0.1369    0.3723 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0255   -0.1510    0.1828 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0190    0.6945    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -0.0525   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -1.3220   -0.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -1.3472   -0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    1.7587    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    0.2825   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  4  8  1  0
M  CHG  2   1  -1   2   1
M  END
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3D SDF for HMDB0246696 (2-Oxido-1,2,5-oxadiazol-2-ium)


  Mrv1652309112101432D          

  6  6  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
> <DATABASE_ID>
HMDB0246696

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+]1=CC=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C2H2N2O2/c5-4-2-1-3-6-4/h1-2H

> <INCHI_KEY>
KCMCIQNPQUSQKQ-UHFFFAOYSA-N

> <FORMULA>
C2H2N2O2

> <MOLECULAR_WEIGHT>
86.05

> <EXACT_MASS>
86.011627312

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.320591273324369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-oxadiazol-2-ium-2-olate

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.7087999999999997

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.734957683061761

> <JCHEM_PKA_STRONGEST_BASIC>
-2.404116526425316

> <JCHEM_POLAR_SURFACE_AREA>
52.97

> <JCHEM_REFRACTIVITY>
39.9816

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furoxan

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246696 (2-Oxido-1,2,5-oxadiazol-2-ium)

HMDB0246696
     RDKit          3D
2-Oxido-1,2,5-oxadiazol-2-ium
  8  8  0  0  0  0  0  0  0  0999 V2000
    2.3547    0.1369    0.3723 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0255   -0.1510    0.1828 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0190    0.6945    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -0.0525   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -1.3220   -0.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -1.3472   -0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    1.7587    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    0.2825   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  4  8  1  0
M  CHG  2   1  -1   2   1
M  END
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PDB for HMDB0246696 (2-Oxido-1,2,5-oxadiazol-2-ium)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O-1
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0246696 (2-Oxido-1,2,5-oxadiazol-2-ium)

COMPND    HMDB0246696
HETATM    1  O1  UNL     1       2.355   0.137   0.372  1.00  0.00           O1-
HETATM    2  N1  UNL     1       1.026  -0.151   0.183  1.00  0.00           N1+
HETATM    3  C1  UNL     1      -0.019   0.695   0.203  1.00  0.00           C  
HETATM    4  C2  UNL     1      -1.130  -0.052  -0.035  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.698  -1.322  -0.189  1.00  0.00           N  
HETATM    6  O2  UNL     1       0.576  -1.347  -0.055  1.00  0.00           O  
HETATM    7  H1  UNL     1       0.039   1.759   0.377  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.148   0.282  -0.093  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    6
CONECT    3    4    7
CONECT    4    5    5    8
CONECT    5    6
END
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SMILES for HMDB0246696 (2-Oxido-1,2,5-oxadiazol-2-ium)

[O-][N+]1=CC=NO1
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INCHI for HMDB0246696 (2-Oxido-1,2,5-oxadiazol-2-ium)

InChI=1S/C2H2N2O2/c5-4-2-1-3-6-4/h1-2H
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H2N2O2
Average Molecular Weight86.05
Monoisotopic Molecular Weight86.011627312
IUPAC Name1,2,5-oxadiazol-2-ium-2-olate
Traditional Namefuroxan
CAS Registry NumberNot Available
SMILES
[O-][N+]1=CC=NO1
InChI Identifier
InChI=1S/C2H2N2O2/c5-4-2-1-3-6-4/h1-2H
InChI KeyKCMCIQNPQUSQKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoxans. Furoxans are compounds containing a furoxan (1,2,5-oxadiazol-2-ium-2-olate) moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxadiazoles
Direct ParentFuroxans
Alternative Parents
Substituents
  • Furoxan
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-0.17ALOGPS
logP-1.7ChemAxon
logS-0.22ALOGPS
pKa (Strongest Acidic)13.73ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.97 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.98 m³·mol⁻¹ChemAxon
Polarizability6.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+116.60430932474
DeepCCS[M-H]-114.6930932474
DeepCCS[M-2H]-150.24430932474
DeepCCS[M+Na]+124.42830932474
AllCCS[M+H]+119.332859911
AllCCS[M+H-H2O]+114.132859911
AllCCS[M+NH4]+124.132859911
AllCCS[M+Na]+125.532859911
AllCCS[M-H]-113.732859911
AllCCS[M+Na-2H]-117.532859911
AllCCS[M+HCOO]-121.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Oxido-1,2,5-oxadiazol-2-ium[O-][N+]1=CC=NO11335.9Standard polar33892256
2-Oxido-1,2,5-oxadiazol-2-ium[O-][N+]1=CC=NO1824.2Standard non polar33892256
2-Oxido-1,2,5-oxadiazol-2-ium[O-][N+]1=CC=NO1707.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxido-1,2,5-oxadiazol-2-ium GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9000000000-135fac56b7b2a26f099d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxido-1,2,5-oxadiazol-2-ium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID4482868
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5325374
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 ]