Showing metabocard for 3-Aminoacrylate (MMDBc0031582)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:40:08 UTC
Update Date2022-08-31 18:21:56 UTC
Metabolite IDMMDBc0031582
Metabolite Identification
Common Name3-Aminoacrylate
Description3-aminoacrylate is a member of the chemical class known as Enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'. Aminoacrylate is involved in amino acid metabolism. A new amino acid is formed when the nucleophiles add to the aminoacrylate. (PMID 8663055 )
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92510fefc0>

 
  Mrv0541 07091216202D          
 
  6  5  0  0  0  0            999 V2000
   10.5775  -10.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8585  -10.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8585   -9.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5565   -9.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700   -9.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567   -8.2587    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
M  END
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3D MOL for #<Metabolite:0x00007f92510fefc0>

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3D SDF for #<Metabolite:0x00007f92510fefc0>
 
  Mrv0541 07091216202D          
 
  6  5  0  0  0  0            999 V2000
   10.5775  -10.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8585  -10.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8585   -9.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5565   -9.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700   -9.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567   -8.2587    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
M  END
> <DATABASE_ID>
MMDBc0031582

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/b2-1-

> <INCHI_KEY>
YTLYLLTVENPWFT-UPHRSURJSA-N

> <FORMULA>
C3H5NO2

> <MOLECULAR_WEIGHT>
87.0773

> <EXACT_MASS>
87.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.623585537684416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-2.681632965052798

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6663202746051624

> <JCHEM_PKA_STRONGEST_BASIC>
6.646230646735853

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.9266

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoacrylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92510fefc0>
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PDB for #<Metabolite:0x00007f92510fefc0>
HEADER    PROTEIN                                 09-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-12         0                                  
HETATM    1  N   UNK     0      19.745 -20.032   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.402 -19.258   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.402 -17.708   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.705 -16.956   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      21.037 -17.726   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      19.706 -15.416   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                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007f92510fefc0>
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SMILES for #<Metabolite:0x00007f92510fefc0>
N\C=C/C(O)=O
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INCHI for #<Metabolite:0x00007f92510fefc0>
InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/b2-1-
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Synonyms
ValueSource
3-Aminoacrylic acidChEBI
Aminoacrylic acidChEBI
(Z)-3-AminoacrylateKegg
AminoacrylateGenerator
(Z)-3-Aminoacrylic acidGenerator
Molecular FormulaC3H5NO2
Average Mass87.0773
Monoisotopic Mass87.032028409
IUPAC Name(2Z)-3-aminoprop-2-enoic acid
Traditional Nameaminoacrylic acid
CAS Registry NumberNot Available
SMILES
N\C=C/C(O)=O
InChI Identifier
InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/b2-1-
InChI KeyYTLYLLTVENPWFT-UPHRSURJSA-N