Showing metabocard for But-2-enoic acid (MMDBc0000257)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:47:47 UTC
Update Date2022-08-31 00:16:15 UTC
Metabolite IDMMDBc0000257
Metabolite Identification
Common NameBut-2-enoic acid
DescriptionBut-2-enoic acid is fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the fatty acid biosynthesis. Specifically, it is the product of reaction between (R)-3-Hydroxybutyric acid and fatty acid synthase.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2d42c9430>


  Mrv1652305271900042D          

  6  5  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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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
  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:0x00007fe2d42c9430>

HMDB0010720
     RDKit          3D
But-2-enoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.0835   -0.0130   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    0.2537    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.2510   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.0011    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.7216    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.5640   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.0614    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    0.7888   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.9639   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.8807    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.8699   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.0456   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007fe2d42c9430>


  Mrv1652305271900042D          

  6  5  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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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
  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>
MMDBc0000257

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

> <INCHI_KEY>
LDHQCZJRKDOVOX-NSCUHMNNSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.443178849897404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enoic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.9195822873333331

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.900895626912272

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.9649

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fe2d42c9430>

HMDB0010720
     RDKit          3D
But-2-enoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.0835   -0.0130   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    0.2537    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.2510   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.0011    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.7216    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.5640   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.0614    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    0.7888   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.9639   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.8807    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.8699   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.0456   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
M  END
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PDB for #<Metabolite:0x00007fe2d42c9430>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.310  -1.334   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:0x00007fe2d42c9430>

COMPND    HMDB0010720
HETATM    1  C1  UNL     1      -2.084  -0.013  -0.245  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.721   0.254   0.337  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.377  -0.251  -0.184  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.707   0.001   0.372  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.873   0.722   1.390  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.822  -0.564  -0.229  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.825   0.061   0.582  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.361   0.789  -0.977  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.138  -0.964  -0.769  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.614   0.881   1.216  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.269  -0.870  -1.053  1.00  0.00           H  
HETATM   12  H6  UNL     1       3.695  -0.046  -0.368  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3   10
CONECT    3    4   11
CONECT    4    5    5    6
CONECT    6   12
END
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SMILES for #<Metabolite:0x00007fe2d42c9430>

C\C=C\C(O)=O
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INCHI for #<Metabolite:0x00007fe2d42c9430>

InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
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Synonyms
ValueSource
(2E)-2-Butenoic acidChEBI
(e)-2-Butenoic acidChEBI
(e)-But-2-enoic acidChEBI
(e)-Crotonic acidChEBI
2-Butenoic acidChEBI
3-Methylacrylic acidChEBI
alpha-Butenoic acidChEBI
alpha-Crotonic acidChEBI
BEOChEBI
beta-Methacrylic acidChEBI
beta-Methylacrylic acidChEBI
trans-2-Butenoic acidChEBI
trans-Crotonic acidChEBI
Crotonic acidKegg
(2E)-2-ButenoateGenerator
(e)-2-ButenoateGenerator
(e)-But-2-enoateGenerator
(e)-CrotonateGenerator
2-ButenoateGenerator
3-MethylacrylateGenerator
a-ButenoateGenerator
a-Butenoic acidGenerator
alpha-ButenoateGenerator
Α-butenoateGenerator
Α-butenoic acidGenerator
a-CrotonateGenerator
a-Crotonic acidGenerator
alpha-CrotonateGenerator
Α-crotonateGenerator
Α-crotonic acidGenerator
b-MethacrylateGenerator
b-Methacrylic acidGenerator
beta-MethacrylateGenerator
Β-methacrylateGenerator
Β-methacrylic acidGenerator
b-MethylacrylateGenerator
b-Methylacrylic acidGenerator
beta-MethylacrylateGenerator
Β-methylacrylateGenerator
Β-methylacrylic acidGenerator
trans-2-ButenoateGenerator
trans-CrotonateGenerator
CrotonateGenerator
But-2-enoateGenerator
(2E)-But-2-enoateHMDB
(2E)-But-2-enoic acidHMDB
3-Methyl-acrylic acidHMDB
ButenoateHMDB
Butenoic acidHMDB
Kyselina krotonovaHMDB
Solid crotonic acidHMDB
Molecular FormulaC4H6O2
Average Mass86.0892
Monoisotopic Mass86.036779436
IUPAC Name(2E)-but-2-enoic acid
Traditional Namebutenoic acid
CAS Registry Number3724-65-0
SMILES
C\C=C\C(O)=O
InChI Identifier
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChI KeyLDHQCZJRKDOVOX-NSCUHMNNSA-N