Showing metabocard for Peroxyaminoacrylate (MMDBc0031633)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:42:15 UTC
Update Date2022-08-31 18:22:41 UTC
Metabolite IDMMDBc0031633
Metabolite Identification
Common NamePeroxyaminoacrylate
DescriptionPeroxyaminoacrylate is a member of the chemical class known as Enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9205a9ba48>

 
  Mrv0541 07251209452D          
 
  7  6  0  0  0  0            999 V2000
   10.5836  -10.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8642  -10.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8642   -9.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626   -9.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766   -9.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628   -8.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9791   -9.0961    0.0000 O   0  0  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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9205a9ba48>

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3D SDF for #<Metabolite:0x00007f9205a9ba48>
 
  Mrv0541 07251209452D          
 
  7  6  0  0  0  0            999 V2000
   10.5836  -10.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8642  -10.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8642   -9.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626   -9.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766   -9.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628   -8.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9791   -9.0961    0.0000 O   0  0  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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031633

> <DATABASE_NAME>
MIME

> <SMILES>
N\C=C/C(=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1-

> <INCHI_KEY>
WQKGFGLGYOHJOG-UPHRSURJSA-N

> <FORMULA>
C3H5NO3

> <MOLECULAR_WEIGHT>
103.0767

> <EXACT_MASS>
103.026943031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.38913667371041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-aminoprop-2-eneperoxoic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.5422764929999999

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.387758948032597

> <JCHEM_PKA_STRONGEST_BASIC>
3.83085932586852

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
22.5636

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peroxyaminoacrylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9205a9ba48>
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PDB for #<Metabolite:0x00007f9205a9ba48>
HEADER    PROTEIN                                 25-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUL-12         0                                  
HETATM    1  N   UNK     0      19.756 -20.044   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.413 -19.269   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.413 -17.718   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.717 -16.966   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      21.050 -17.736   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      19.717 -15.425   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.361 -16.979   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x00007f9205a9ba48>
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SMILES for #<Metabolite:0x00007f9205a9ba48>
N\C=C/C(=O)OO
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INCHI for #<Metabolite:0x00007f9205a9ba48>
InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1-
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Synonyms
ValueSource
Peroxyaminoacrylic acidGenerator
Molecular FormulaC3H5NO3
Average Mass103.0767
Monoisotopic Mass103.026943031
IUPAC Name(2Z)-3-aminoprop-2-eneperoxoic acid
Traditional Nameperoxyaminoacrylate
CAS Registry NumberNot Available
SMILES
N\C=C/C(=O)OO
InChI Identifier
InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1-
InChI KeyWQKGFGLGYOHJOG-UPHRSURJSA-N