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Showing metabocard for Diazoethane (HMDB0251152)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:27:28 UTC
Update Date2021-09-26 23:03:00 UTC
HMDB IDHMDB0251152
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiazoethane
Descriptiondiazoethane belongs to the class of organic compounds known as diazo compounds. These are organic compounds having the divalent diazo group, =N+=N-, attached to a carbon atom. diazoethane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on diazoethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diazoethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diazoethane 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 HMDB0251152 (Diazoethane)


  Mrv1652309112110272D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
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3D MOL for HMDB0251152 (Diazoethane)

HMDB0251152
     RDKit          3D
Diazoethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.9179   -0.2240    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.5318   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -0.0466    0.1454 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5198   -0.6178   -0.0631 N   0  0  0  0  0  2  0  0  0  0  0  0
   -1.6182    0.1185   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -1.3213   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.0318    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    1.5912   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
M  CHG  2   3   1   4  -1
M  END
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3D SDF for HMDB0251152 (Diazoethane)


  Mrv1652309112110272D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
HMDB0251152

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N2/c1-2-4-3/h2H,1H3

> <INCHI_KEY>
WLXALCKAKGDNAT-UHFFFAOYSA-N

> <FORMULA>
C2H4N2

> <MOLECULAR_WEIGHT>
56.068

> <EXACT_MASS>
56.037448137

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.560532305429703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diazoethane

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
-1.8903025988759456

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464197034038346

> <JCHEM_PKA_STRONGEST_BASIC>
-7.761271506150515

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
14.4183

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazoethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251152 (Diazoethane)

HMDB0251152
     RDKit          3D
Diazoethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.9179   -0.2240    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.5318   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -0.0466    0.1454 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5198   -0.6178   -0.0631 N   0  0  0  0  0  2  0  0  0  0  0  0
   -1.6182    0.1185   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -1.3213   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.0318    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    1.5912   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
M  CHG  2   3   1   4  -1
M  END
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PDB for HMDB0251152 (Diazoethane)

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  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM    4  N   UNK     0      -1.540  -0.000   0.000  0.00  0.00           N-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0251152 (Diazoethane)

COMPND    HMDB0251152
HETATM    1  C1  UNL     1      -0.918  -0.224   0.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.358   0.532  -0.033  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.449  -0.047   0.145  1.00  0.00           N1+
HETATM    4  N2  UNL     1       2.520  -0.618  -0.063  1.00  0.00           N1-
HETATM    5  H1  UNL     1      -1.618   0.119  -0.775  1.00  0.00           H  
HETATM    6  H2  UNL     1      -0.719  -1.321  -0.100  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.366  -0.032   1.032  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.294   1.591  -0.238  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    3    8
CONECT    3    4    4
END
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SMILES for HMDB0251152 (Diazoethane)

CC=[N+]=[N-]
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INCHI for HMDB0251152 (Diazoethane)

InChI=1S/C2H4N2/c1-2-4-3/h2H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H4N2
Average Molecular Weight56.068
Monoisotopic Molecular Weight56.037448137
IUPAC Namediazoethane
Traditional Namediazoethane
CAS Registry NumberNot Available
SMILES
CC=[N+]=[N-]
InChI Identifier
InChI=1S/C2H4N2/c1-2-4-3/h2H,1H3
InChI KeyWLXALCKAKGDNAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diazo compounds. These are organic compounds having the divalent diazo group, =N+=N-, attached to a carbon atom.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassPropargyl-type 1,3-dipolar organic compounds
Sub ClassDiazo compounds
Direct ParentDiazo compounds
Alternative Parents
Substituents
  • Diazo compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1.24ALOGPS
logP-1.9ChemAxon
logS-0.5ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.42 m³·mol⁻¹ChemAxon
Polarizability5.56 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]+115.14830932474
DeepCCS[M-H]-113.3230932474
DeepCCS[M-2H]-148.83830932474
DeepCCS[M+Na]+123.24630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DiazoethaneCC=[N+]=[N-]1058.3Standard polar33892256
DiazoethaneCC=[N+]=[N-]421.1Standard non polar33892256
DiazoethaneCC=[N+]=[N-]568.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diazoethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-9000000000-b54293f23f988e96ceb52021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diazoethane 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 ID63861
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID87492
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 ]