Showing metabocard for Methyl succinate (MMDBc0033682)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:58:48 UTC
Update Date2024-04-30 20:15:01 UTC
Metabolite IDMMDBc0033682
Metabolite Identification
Common NameMethyl succinate
DescriptionMethyl succinate belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH). Based on a literature review very few articles have been published on Methyl succinate.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fed1519d318>


  Mrv0541 02241223242D          

  9  8  0  0  0  0            999 V2000
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fed1519d318>

HMDB0253609
     RDKit          3D
Isobutyl acrylate
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.1533   -0.6061   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.7520   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.0073    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    0.7535    1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -0.0983   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.6462    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.4269    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.8100   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.9722    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.0530    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.1295   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.4139   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    1.7250    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.3857    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    1.1097    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    0.0317   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    1.1236   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    1.7325   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -0.9614    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -1.1035    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.7535   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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3D SDF for #<Metabolite:0x00007fed1519d318>


  Mrv0541 02241223242D          

  9  8  0  0  0  0            999 V2000
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033682

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)COC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3

> <INCHI_KEY>
CFVWNXQPGQOHRJ-UHFFFAOYSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.227572109265818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl prop-2-enoate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.1564778579999997

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7807671484732905

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyl acrylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fed1519d318>

HMDB0253609
     RDKit          3D
Isobutyl acrylate
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.1533   -0.6061   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.7520   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.0073    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    0.7535    1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -0.0983   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.6462    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.4269    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.8100   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.9722    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.0530    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.1295   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.4139   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    1.7250    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.3857    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    1.1097    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    0.0317   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    1.1236   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    1.7325   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -0.9614    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -1.1035    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.7535   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for #<Metabolite:0x00007fed1519d318>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007fed1519d318>

COMPND    HMDB0253609
HETATM    1  C1  UNL     1       4.153  -0.606  -0.195  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.889  -0.752  -0.556  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.843  -0.007   0.165  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.172   0.753   1.109  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.509  -0.098  -0.141  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.440   0.646   0.593  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.848   0.427   0.125  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.056   0.810  -1.313  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.332  -0.972   0.433  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.444   0.053   0.623  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.948  -1.130  -0.693  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.661  -1.414  -1.368  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.199   1.725   0.514  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.419   0.386   1.683  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.493   1.110   0.734  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.776   0.032  -2.029  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.129   1.124  -1.430  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.446   1.732  -1.492  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.447  -0.961   0.278  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.208  -1.103   1.540  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.827  -1.754  -0.127  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   13   14
CONECT    7    8    9   15
CONECT    8   16   17   18
CONECT    9   19   20   21
END
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SMILES for #<Metabolite:0x00007fed1519d318>

CC(C)COC(=O)C=C
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INCHI for #<Metabolite:0x00007fed1519d318>

InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3
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Synonyms
ValueSource
Methyl succinic acidGenerator
Molecular FormulaC7H12O2
Average Mass128.169
Monoisotopic Mass128.083729628
IUPAC Name2-methylpropyl prop-2-enoate
Traditional Nameisobutyl acrylate
CAS Registry Number106-65-0
SMILES
CC(C)COC(=O)C=C
InChI Identifier
InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3
InChI KeyCFVWNXQPGQOHRJ-UHFFFAOYSA-N