Showing metabocard for Ureidoacrylate peracid (MMDBc0031643)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:42:38 UTC
Update Date2022-08-31 18:22:46 UTC
Metabolite IDMMDBc0031643
Metabolite Identification
Common NameUreidoacrylate peracid
DescriptionUreidoacrylate peracid 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:0x00007fdb2eba0f48>

 
  Mrv0541 07251214182D          
 
 10  9  0  0  0  0            999 V2000
   10.7010  -10.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820  -10.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7009  -11.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896  -12.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278  -12.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820   -9.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800   -9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3936   -9.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6802   -8.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -9.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb2eba0f48>

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3D SDF for #<Metabolite:0x00007fdb2eba0f48>
 
  Mrv0541 07251214182D          
 
 10  9  0  0  0  0            999 V2000
   10.7010  -10.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820  -10.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7009  -11.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896  -12.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278  -12.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820   -9.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800   -9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3936   -9.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6802   -8.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -9.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031643

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-

> <INCHI_KEY>
AJFKXWQDHFYKFK-UPHRSURJSA-N

> <FORMULA>
C4H6N2O4

> <MOLECULAR_WEIGHT>
146.1014

> <EXACT_MASS>
146.03275669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.115411851597033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.0569754236666666

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.215812393331994

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.387102682869383

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1286812160562745

> <JCHEM_POLAR_SURFACE_AREA>
101.65000000000002

> <JCHEM_REFRACTIVITY>
30.6841

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ureidoacrylate peracid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb2eba0f48>
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PDB for #<Metabolite:0x00007fdb2eba0f48>
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      19.975 -20.194   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.633 -19.419   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.975 -21.777   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.647 -22.543   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      21.332 -22.561   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      18.633 -17.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.936 -17.117   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.268 -17.887   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      19.936 -15.577   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.579 -17.131   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007fdb2eba0f48>
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SMILES for #<Metabolite:0x00007fdb2eba0f48>
NC(=O)N\C=C/C(=O)OO
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INCHI for #<Metabolite:0x00007fdb2eba0f48>
InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-
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Synonyms
ValueSource
(Z)-3-Ureidoacrylate peracidChEBI
Ureidoperacrylic acidKegg
(Z)-3-Ureidoacrylic acid peracidGenerator
UreidoperacrylateGenerator
Ureidoacrylic acid peracidGenerator
Ureidoacrylate peracidChEBI
Molecular FormulaC4H6N2O4
Average Mass146.1014
Monoisotopic Mass146.03275669
IUPAC Name(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid
Traditional Nameureidoacrylate peracid
CAS Registry NumberNot Available
SMILES
NC(=O)N\C=C/C(=O)OO
InChI Identifier
InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-
InChI KeyAJFKXWQDHFYKFK-UPHRSURJSA-N