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Showing metabocard for Ethyl nitrate (HMDB0252057)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:44:02 UTC
Update Date2021-09-26 23:04:25 UTC
HMDB IDHMDB0252057
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl nitrate
DescriptionEthyl nitrate, also known as ethyl nitric acid, belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group. Based on a literature review a significant number of articles have been published on Ethyl nitrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl nitrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl nitrate 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 HMDB0252057 (Ethyl nitrate)


  Mrv1652309112111442D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   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
    0.8250    0.0000    0.0000 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
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3D MOL for HMDB0252057 (Ethyl nitrate)

HMDB0252057
     RDKit          3D
Ethyl nitrate
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2655   -0.3982   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.8479    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    0.5233   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -0.2855    0.0610 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6857   -0.7086   -0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -0.6985    1.3418 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2486   -0.9356    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -0.1610   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.0590   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    1.3731    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    1.5020   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
M  CHG  2   4   1   6  -1
M  END
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3D SDF for HMDB0252057 (Ethyl nitrate)


  Mrv1652309112111442D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   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
    0.8250    0.0000    0.0000 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
> <DATABASE_ID>
HMDB0252057

> <DATABASE_NAME>
hmdb

> <SMILES>
CCO[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3

> <INCHI_KEY>
IDNUEBSJWINEMI-UHFFFAOYSA-N

> <FORMULA>
C2H5NO3

> <MOLECULAR_WEIGHT>
91.066

> <EXACT_MASS>
91.026943025

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.511654141773687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl nitrate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.5367455273333332

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0649329058534445

> <JCHEM_POLAR_SURFACE_AREA>
52.370000000000005

> <JCHEM_REFRACTIVITY>
18.699700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl nitrate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252057 (Ethyl nitrate)

HMDB0252057
     RDKit          3D
Ethyl nitrate
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2655   -0.3982   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.8479    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    0.5233   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -0.2855    0.0610 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6857   -0.7086   -0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -0.6985    1.3418 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2486   -0.9356    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -0.1610   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.0590   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    1.3731    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    1.5020   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
M  CHG  2   4   1   6  -1
M  END
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PDB for HMDB0252057 (Ethyl nitrate)

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   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+1
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0252057 (Ethyl nitrate)

COMPND    HMDB0252057
HETATM    1  C1  UNL     1      -1.266  -0.398  -0.131  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.383   0.848   0.031  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.845   0.523  -0.384  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.759  -0.285   0.061  1.00  0.00           N1+
HETATM    5  O2  UNL     1       2.686  -0.709  -0.747  1.00  0.00           O  
HETATM    6  O3  UNL     1       2.038  -0.699   1.342  1.00  0.00           O1-
HETATM    7  H1  UNL     1      -1.249  -0.936   0.870  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.245  -0.161  -0.373  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.783  -1.059  -0.858  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.577   1.373   0.959  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.826   1.502  -0.771  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4
CONECT    4    5    5    6
END
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SMILES for HMDB0252057 (Ethyl nitrate)

CCO[N+]([O-])=O
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INCHI for HMDB0252057 (Ethyl nitrate)

InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl nitric acidGenerator
Chemical FormulaC2H5NO3
Average Molecular Weight91.066
Monoisotopic Molecular Weight91.026943025
IUPAC Nameethyl nitrate
Traditional Nameethyl nitrate
CAS Registry NumberNot Available
SMILES
CCO[N+]([O-])=O
InChI Identifier
InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3
InChI KeyIDNUEBSJWINEMI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic nitrates
Direct ParentAlkyl nitrates
Alternative Parents
Substituents
  • Alkyl nitrate
  • Organic nitro compound
  • Organic nitric acid or derivatives
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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
logP0.99ALOGPS
logP0.54ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.7 m³·mol⁻¹ChemAxon
Polarizability7.51 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
DeepCCS[M+H]+117.6530932474
DeepCCS[M-H]-115.64730932474
DeepCCS[M-2H]-151.9930932474
DeepCCS[M+Na]+126.39830932474
AllCCS[M+H]+124.032859911
AllCCS[M+H-H2O]+119.532859911
AllCCS[M+NH4]+128.132859911
AllCCS[M+Na]+129.332859911
AllCCS[M-H]-123.832859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-133.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl nitrateCCO[N+]([O-])=O1037.9Standard polar33892256
Ethyl nitrateCCO[N+]([O-])=O543.0Standard non polar33892256
Ethyl nitrateCCO[N+]([O-])=O617.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl nitrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-f73949b6c3cd3d837ed12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl nitrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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 NMR1H NMR Spectrum (1D, 1000 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, 200 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, 300 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 NMR13C 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 NMR13C NMR Spectrum (1D, 700 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, 800 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, 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 ID11756
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl nitrate
METLIN IDNot Available
PubChem Compound12259
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 ]