Showing metabocard for Succinimide (MMDBc0000765)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:54:28 UTC
Update Date2024-10-11 02:37:58 UTC
Metabolite IDMMDBc0000765
Metabolite Identification
Common NameSuccinimide
DescriptionSuccinimide, also known as butanimide, belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines that bear a C=O group at position 2 of the pyrrolidine ring. Succinimide has been identified in urine (PMID: 22409530 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9eb35d8>


  Mrv1652306042020222D          

  7  7  0  0  0  0            999 V2000
   -1.3727    1.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    1.2417    0.0000 O   0  0  0  0  0  0  0  0  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  7  2  0  0  0  0
  2  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c9eb35d8>

HMDB0240653
     RDKit          3D
Succinimide
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3572   -0.7783   -0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -0.2886   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -1.0932    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -0.2066   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    1.1461    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    2.1535    0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.0841   -0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -2.0939   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -1.0684    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.4551    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.2657   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.8662   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  7 12  1  0
M  END
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3D SDF for #<Metabolite:0x00005645c9eb35d8>


  Mrv1652306042020222D          

  7  7  0  0  0  0            999 V2000
   -1.3727    1.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    1.2417    0.0000 O   0  0  0  0  0  0  0  0  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  7  2  0  0  0  0
  2  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000765

> <DATABASE_NAME>
MIME

> <SMILES>
O=C1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)

> <INCHI_KEY>
KZNICNPSHKQLFF-UHFFFAOYSA-N

> <FORMULA>
C4H5NO2

> <MOLECULAR_WEIGHT>
99.089

> <EXACT_MASS>
99.032028405

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.819566635394999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.993471561

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896563297180688

> <JCHEM_PKA_STRONGEST_BASIC>
-7.226714232018063

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
22.2814

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinimide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00005645c9eb35d8>

HMDB0240653
     RDKit          3D
Succinimide
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3572   -0.7783   -0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -0.2886   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -1.0932    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -0.2066   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    1.1461    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    2.1535    0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.0841   -0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -2.0939   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -1.0684    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.4551    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.2657   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.8662   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  7 12  1  0
M  END
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PDB for #<Metabolite:0x00005645c9eb35d8>

HEADER    PROTEIN                                 04-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-20         0                                  
HETATM    1  N   UNK     0      -2.562   2.747   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.808   1.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.332   0.377   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.792   0.377   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.317   1.842   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.273   2.318   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.148   2.318   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    3    6    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7    1                                                  
CONECT    6    2                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for #<Metabolite:0x00005645c9eb35d8>

COMPND    HMDB0240653
HETATM    1  O1  UNL     1       2.357  -0.778  -0.361  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.252  -0.289  -0.073  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.038  -1.093   0.311  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.060  -0.207  -0.290  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.583   1.146   0.100  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.246   2.153   0.468  1.00  0.00           O  
HETATM    7  N1  UNL     1       0.834   1.084  -0.026  1.00  0.00           N  
HETATM    8  H1  UNL     1       0.048  -2.094  -0.125  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.107  -1.068   1.403  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.048  -0.455   0.086  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.009  -0.266  -1.413  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.523   1.866  -0.081  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    8    9
CONECT    4    5   10   11
CONECT    5    6    6    7
CONECT    7   12
END
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SMILES for #<Metabolite:0x00005645c9eb35d8>

O=C1CCC(=O)N1
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INCHI for #<Metabolite:0x00005645c9eb35d8>

InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)
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Synonyms
ValueSource
2,5-DiketopyrrolidineChEBI
2,5-DioxopyrrolidineChEBI
2,5-PyrrolidinedioneChEBI
3,4-Dihydropyrrole-2,5-dioneChEBI
ButanimideChEBI
Dihydro-3-pyrroline-2,5-dioneChEBI
Succinic acid imideChEBI
Succinic imideChEBI
Succinimide pharbiolKegg
Succinate imideGenerator
SuccinimideHMDB
Molecular FormulaC4H5NO2
Average Mass99.089
Monoisotopic Mass99.032028405
IUPAC Namepyrrolidine-2,5-dione
Traditional Namesuccinimide
CAS Registry NumberNot Available
SMILES
O=C1CCC(=O)N1
InChI Identifier
InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)
InChI KeyKZNICNPSHKQLFF-UHFFFAOYSA-N