Showing metabocard for 2-iminoacetate (MMDBc0031779)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:48:59 UTC
Update Date2022-08-31 18:24:41 UTC
Metabolite IDMMDBc0031779
Metabolite Identification
Common Name2-iminoacetate
DescriptionThe 1,2-didehydro derivative of glycine
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb58ba4ec0>


  Mrv0541 10101211192D          

  5  4  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
    0.8250    1.4289    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb58ba4ec0>

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3D SDF for #<Metabolite:0x00007fdb58ba4ec0>

  Mrv0541 10101211192D          

  5  4  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
    0.8250    1.4289    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031779

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)C=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)

> <INCHI_KEY>
TVMUHOAONWHJBV-UHFFFAOYSA-N

> <FORMULA>
C2H3NO2

> <MOLECULAR_WEIGHT>
73.0507

> <EXACT_MASS>
73.016378345

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.877262161175726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminoacetic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-0.7746431739186784

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9325126577585223

> <JCHEM_PKA_STRONGEST_BASIC>
3.2682892925619185

> <JCHEM_POLAR_SURFACE_AREA>
61.15

> <JCHEM_REFRACTIVITY>
25.972

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iminoacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb58ba4ec0>
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PDB for #<Metabolite:0x00007fdb58ba4ec0>
HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
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:0x00007fdb58ba4ec0>
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SMILES for #<Metabolite:0x00007fdb58ba4ec0>
OC(=O)C=N
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INCHI for #<Metabolite:0x00007fdb58ba4ec0>
InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)
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Synonyms
ValueSource
Iminoacetic acidChEBI
IminoglycineChEBI
IminoacetateGenerator
2-Iminoacetic acidGenerator
Molecular FormulaC2H3NO2
Average Mass73.0507
Monoisotopic Mass73.016378345
IUPAC Name2-iminoacetic acid
Traditional Nameiminoacetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C=N
InChI Identifier
InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)
InChI KeyTVMUHOAONWHJBV-UHFFFAOYSA-N