Showing metabocard for 3-Fumarylpyruvate (MMDBc0051560)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 20:27:40 UTC
Update Date2025-01-16 10:18:01 UTC
Metabolite IDMMDBc0051560
Metabolite Identification
Common Name3-Fumarylpyruvate
DescriptionThis compound belongs to the family of Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c6ec7180>


  Mrv1652305221918532D          

 13 12  0  0  0  0            999 V2000
   -2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645c6ec7180>

HMDB0060371
     RDKit          3D
3-Fumarylpyruvate
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.2819   -1.8682    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.6564    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.1239    1.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    0.1631    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.3197   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    0.5264   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    1.7470   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    0.0572   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -0.1079   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.3756   -1.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.0330    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    0.2825    1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -0.1115    1.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    0.3912    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    1.1917    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -1.3511   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.8027   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -0.8660   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.5853    2.1570 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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
  5 16  1  0
  8 17  1  0
  8 18  1  0
 13 19  1  0
M  END
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3D SDF for #<Metabolite:0x00005645c6ec7180>


  Mrv1652305221918532D          

 13 12  0  0  0  0            999 V2000
   -2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0051560

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+

> <INCHI_KEY>
AZCFLHZUFANAOR-OWOJBTEDSA-N

> <FORMULA>
C7H6O6

> <MOLECULAR_WEIGHT>
186.1189

> <EXACT_MASS>
186.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.058787574647681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4,6-dioxohept-2-enedioic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.4701593049999999

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3071805778489995

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.500112034674484

> <JCHEM_PKA_STRONGEST_BASIC>
-7.185277992982041

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
39.8482

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fumarylpyruvic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00005645c6ec7180>

HMDB0060371
     RDKit          3D
3-Fumarylpyruvate
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.2819   -1.8682    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.6564    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.1239    1.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    0.1631    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.3197   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    0.5264   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    1.7470   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    0.0572   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -0.1079   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.3756   -1.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.0330    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    0.2825    1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -0.1115    1.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    0.3912    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    1.1917    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -1.3511   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.8027   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -0.8660   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.5853    2.1570 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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
  5 16  1  0
  8 17  1  0
  8 18  1  0
 13 19  1  0
M  END
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PDB for #<Metabolite:0x00005645c6ec7180>

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  O   UNK     0      -4.358   2.104   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.025  -0.206   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for #<Metabolite:0x00005645c6ec7180>

COMPND    HMDB0060371
HETATM    1  O1  UNL     1       3.282  -1.868   0.371  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.181  -0.656   0.687  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.249  -0.124   1.406  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.030   0.163   0.335  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.999  -0.320  -0.348  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.117   0.526  -0.673  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.133   1.747  -0.313  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.291   0.057  -1.428  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.507  -0.108  -0.611  1.00  0.00           C  
HETATM   10  O4  UNL     1      -3.587  -0.376  -1.181  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.465   0.033   0.821  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.408   0.283   1.429  1.00  0.00           O  
HETATM   13  O6  UNL     1      -3.641  -0.112   1.560  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.966   0.391   0.909  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.016   1.192   0.636  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.050  -1.351  -0.632  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.585   0.803  -2.231  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.012  -0.866  -1.976  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.028   0.585   2.157  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    8    9   17   18
CONECT    9   10   10   11
CONECT   11   12   12   13
CONECT   13   19
END
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SMILES for #<Metabolite:0x00005645c6ec7180>

OC(=O)\C=C\C(=O)CC(=O)C(O)=O
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INCHI for #<Metabolite:0x00005645c6ec7180>

InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+
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Synonyms
ValueSource
3-Fumarylpyruvic acidGenerator
Molecular FormulaC7H6O6
Average Mass186.1189
Monoisotopic Mass186.016437924
IUPAC Name(2E)-4,6-dioxohept-2-enedioic acid
Traditional Name3-fumarylpyruvic acid
CAS Registry NumberNot Available
SMILES
OC(=O)\C=C\C(=O)CC(=O)C(O)=O
InChI Identifier
InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+
InChI KeyAZCFLHZUFANAOR-OWOJBTEDSA-N