Showing metabocard for Ethylnitronate (MMDBc0032970)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:29:22 UTC
Update Date2022-08-31 21:49:46 UTC
Metabolite IDMMDBc0032970
Metabolite Identification
Common NameEthylnitronate
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c9d22bd8>

 
  Mrv0541 02241222172D          
 
  5  4  0  0  0  0            999 V2000
   16.7283  -16.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7283  -15.6391    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.0136  -16.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9192  -15.0394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.6320  -15.0431    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  3   2   1   4  -1   5  -1
M  END
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3D MOL for #<Metabolite:0x00005645c9d22bd8>

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3D SDF for #<Metabolite:0x00005645c9d22bd8>
 
  Mrv0541 02241222172D          
 
  5  4  0  0  0  0            999 V2000
   16.7283  -16.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7283  -15.6391    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.0136  -16.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9192  -15.0394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.6320  -15.0431    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  3   2   1   4  -1   5  -1
M  END
> <DATABASE_ID>
MMDBc0032970

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1

> <INCHI_KEY>
YERBBVNYIKLXDM-UHFFFAOYSA-N

> <FORMULA>
C2H4NO2

> <MOLECULAR_WEIGHT>
74.0587

> <EXACT_MASS>
74.024203377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.225852317482901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-oxidoethanimine oxide

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-1.1159

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.85699279167196

> <JCHEM_PKA_STRONGEST_BASIC>
-4.183882123249813

> <JCHEM_POLAR_SURFACE_AREA>
51.809999999999995

> <JCHEM_REFRACTIVITY>
26.276100000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitroethane anion

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9d22bd8>
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PDB for #<Metabolite:0x00005645c9d22bd8>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      31.226 -30.724   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      31.226 -29.193   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      29.892 -31.494   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      29.716 -28.074   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      32.913 -28.080   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for #<Metabolite:0x00005645c9d22bd8>
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SMILES for #<Metabolite:0x00005645c9d22bd8>
CC=[N+]([O-])[O-]
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INCHI for #<Metabolite:0x00005645c9d22bd8>
InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1
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Synonyms
ValueSource
Aci-nitroethane ion(1-)ChEBI
EthanenitronateChEBI
Ethylnitronate(1-)ChEBI
Nitroethane aci-anionChEBI
Nitroethane anionChEBI
Ethanenitronic acidGenerator
Ethylnitronic acid(1-)Generator
Ethylnitronic acidGenerator
NitroethaneMeSH
Molecular FormulaC2H4NO2
Average Mass74.0587
Monoisotopic Mass74.024203377
IUPAC NameN-oxidoethanimine oxide
Traditional Namenitroethane anion
CAS Registry NumberNot Available
SMILES
CC=[N+]([O-])[O-]
InChI Identifier
InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1
InChI KeyYERBBVNYIKLXDM-UHFFFAOYSA-N