Showing metabocard for Oxalosuccinic acid (MMDBc0029751)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:40:09 UTC
Update Date2024-04-30 19:41:44 UTC
Metabolite IDMMDBc0029751
Metabolite Identification
Common NameOxalosuccinic acid
DescriptionOxalosuccinate is a substrate for cytoplasmic Isocitrate dehydrogenase and mitochondiral Isocitrate dehydrogenase (mitochondrial).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007feca6786208>


  Mrv0541 02231219512D          

 13 12  0  0  0  0            999 V2000
   22.7418  -10.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563  -12.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3143   -9.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7418  -11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5997  -11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708  -10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708  -11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563  -11.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5997  -10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007feca6786208>

HMDB0304444
     RDKit          3D
oxalosuccinate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.6941    0.0208   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.6389   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -1.3482    0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -0.7989    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -0.0384   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    1.4099   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    2.0960    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    2.0232   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.4215    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.2723    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.1578    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    1.0027   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.2015    0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -2.3011    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.5785    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -1.8959    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.3113   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    2.7902   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    0.3057    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
 13 19  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007feca6786208>


  Mrv0541 02231219512D          

 13 12  0  0  0  0            999 V2000
   22.7418  -10.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563  -12.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3143   -9.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7418  -11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5997  -11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708  -10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708  -11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563  -11.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5997  -10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029751

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)

> <INCHI_KEY>
UFSCUAXLTRFIDC-UHFFFAOYSA-N

> <FORMULA>
C6H6O7

> <MOLECULAR_WEIGHT>
190.1076

> <EXACT_MASS>
190.011352546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.948859457050037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-oxopropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.37458442233333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4363481700589906

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.377884943609863

> <JCHEM_PKA_STRONGEST_BASIC>
-9.959494974326967

> <JCHEM_POLAR_SURFACE_AREA>
128.96999999999997

> <JCHEM_REFRACTIVITY>
35.1747

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalosuccinate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007feca6786208>

HMDB0304444
     RDKit          3D
oxalosuccinate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.6941    0.0208   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.6389   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -1.3482    0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -0.7989    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -0.0384   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    1.4099   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    2.0960    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    2.0232   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.4215    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.2723    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.1578    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    1.0027   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.2015    0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -2.3011    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.5785    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -1.8959    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.3113   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    2.7902   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    0.3057    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
 13 19  1  0
M  END
Download

PDB for #<Metabolite:0x00007feca6786208>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      42.451 -19.358   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      43.785 -23.208   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      49.120 -18.588   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      43.785 -17.048   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      42.451 -20.898   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      47.786 -20.898   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      46.453 -17.048   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      45.119 -19.358   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      45.119 -20.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.785 -18.588   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.785 -21.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.786 -19.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.453 -18.588   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7   13                                                            
CONECT    8    9   10   13                                                  
CONECT    9    8   11                                                       
CONECT   10    1    4    8                                                  
CONECT   11    2    5    9                                                  
CONECT   12    3    6   13                                                  
CONECT   13    7    8   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for #<Metabolite:0x00007feca6786208>

COMPND    HMDB0304444
HETATM    1  O1  UNL     1      -2.694   0.021  -1.150  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.324  -0.639  -0.171  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.339  -1.348   0.525  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.988  -0.799   0.382  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.118  -0.038  -0.243  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.119   1.410  -0.146  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.701   2.096   0.529  1.00  0.00           O  
HETATM    8  O4  UNL     1      -1.166   2.023  -0.744  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.424  -0.422   0.408  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.429  -1.272   1.330  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.677   0.158   0.009  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.698   1.003  -0.904  1.00  0.00           O  
HETATM   13  O7  UNL     1       3.853  -0.202   0.613  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.461  -2.301   0.204  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.947  -0.578   1.490  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.728  -1.896   0.261  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.209  -0.311  -1.342  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.670   2.790  -0.329  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.327   0.306   1.337  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6    9   17
CONECT    6    7    7    8
CONECT    8   18
CONECT    9   10   10   11
CONECT   11   12   12   13
CONECT   13   19
END
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SMILES for #<Metabolite:0x00007feca6786208>

OC(=O)CC(C(O)=O)C(=O)C(O)=O
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INCHI for #<Metabolite:0x00007feca6786208>

InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)
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Synonyms
ValueSource
1-Oxopropane-1,2,3-tricarboxylateChEBI
OxalbernsteinsaeureChEBI
OxalosuccinateChEBI
1-Oxopropane-1,2,3-tricarboxylic acidGenerator
Oxalosuccinic acidKEGG
Molecular FormulaC6H6O7
Average Mass190.1076
Monoisotopic Mass190.011352546
IUPAC Name1-oxopropane-1,2,3-tricarboxylic acid
Traditional Nameoxalosuccinate
CAS Registry Number1948-82-9
SMILES
OC(=O)CC(C(O)=O)C(=O)C(O)=O
InChI Identifier
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChI KeyUFSCUAXLTRFIDC-UHFFFAOYSA-N