Showing metabocard for 2-Aminoacrylic acid (MMDBc0029727)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:39:11 UTC
Update Date2024-10-13 13:27:24 UTC
Metabolite IDMMDBc0029727
Metabolite Identification
Common Name2-Aminoacrylic acid
DescriptionDehydroalanine (or (alpha)-(beta)-di-dehydroalanine) is an uncommon amino acid found in peptides of microbial origin (an unsaturated amino acid).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000555d2e37da30>

  Mrv1652309152017102D          

  6  5  0  0  0  0            999 V2000
    1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    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
  2  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:0x0000555d2e37da30>

HMDB0003609
     RDKit          3D
2-Aminoacrylic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.9848   -0.6613   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.1178    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    1.2752    0.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.1835    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.5931    1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -1.2828   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -1.5464   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -0.4049   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    1.1706    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.2023    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.2800   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  6 11  1  0
M  END
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3D SDF for #<Metabolite:0x0000555d2e37da30>

  Mrv1652309152017102D          

  6  5  0  0  0  0            999 V2000
    1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029727

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)

> <INCHI_KEY>
UQBOJOOOTLPNST-UHFFFAOYSA-N

> <FORMULA>
C3H5NO2

> <MOLECULAR_WEIGHT>
87.0773

> <EXACT_MASS>
87.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.719046717395206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoprop-2-enoic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-2.882087225726914

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5832095700972584

> <JCHEM_PKA_STRONGEST_BASIC>
8.64381918712956

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.9163

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroalanine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x0000555d2e37da30>

HMDB0003609
     RDKit          3D
2-Aminoacrylic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.9848   -0.6613   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.1178    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    1.2752    0.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.1835    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.5931    1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -1.2828   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -1.5464   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -0.4049   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    1.1706    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.2023    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.2800   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  6 11  1  0
M  END
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PDB for #<Metabolite:0x0000555d2e37da30>

HEADER    PROTEIN                                 15-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-20         0                                  
HETATM    1  N   UNK     0       2.001   0.385   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.000  -0.385   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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:0x0000555d2e37da30>

COMPND    HMDB0003609
HETATM    1  C1  UNL     1      -0.985  -0.661  -0.745  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.285   0.118   0.058  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.898   1.275   0.592  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.089  -0.184   0.402  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.707   0.593   1.170  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.782  -1.283  -0.061  1.00  0.00           O  
HETATM    7  H1  UNL     1      -0.518  -1.546  -1.154  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.993  -0.405  -0.974  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.472   1.171   1.462  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.787   2.202   0.140  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.360  -1.280  -0.891  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    4
CONECT    3    9   10
CONECT    4    5    5    6
CONECT    6   11
END
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SMILES for #<Metabolite:0x0000555d2e37da30>

NC(=C)C(O)=O
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INCHI for #<Metabolite:0x0000555d2e37da30>

InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
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Synonyms
Molecular FormulaC3H5NO2
Average Mass87.0773
Monoisotopic Mass87.032028409
IUPAC Name2-aminoprop-2-enoic acid
Traditional Namedehydroalanine
CAS Registry NumberNot Available
SMILES
NC(=C)C(O)=O
InChI Identifier
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
InChI KeyUQBOJOOOTLPNST-UHFFFAOYSA-N