Showing metabocard for 2-Oxohept-3-ene-1,7-dioate (MMDBc0049966)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:47:16 UTC
Update Date2022-09-01 02:17:37 UTC
MiMeDB IDMMDBc0049966
Metabolite Identification
Common Name2-Oxohept-3-ene-1,7-dioate
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000564abf6978e0>

 
  Mrv1533006041517182D          
 
 12 11  0  0  0  0            999 V2000
   15.4947  -12.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7786  -12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4982  -13.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659  -12.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2143  -14.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7855  -14.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3497  -12.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2177  -14.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9269  -13.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371  -12.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9244  -12.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6405  -13.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000564abf6978e0>

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3D SDF for #<Metabolite:0x0000564abf6978e0>
 
  Mrv1533006041517182D          
 
 12 11  0  0  0  0            999 V2000
   15.4947  -12.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7786  -12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4982  -13.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659  -12.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2143  -14.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7855  -14.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3497  -12.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2177  -14.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9269  -13.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371  -12.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9244  -12.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6405  -13.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049966

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-

> <INCHI_KEY>
HYVSZVZMTYIHKF-IWQZZHSRSA-N

> <FORMULA>
C7H8O5

> <MOLECULAR_WEIGHT>
172.136

> <EXACT_MASS>
172.037173358

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.311979407422315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-2-oxohept-3-enedioic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.77769752

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.092585047654342

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8685049034663166

> <JCHEM_PKA_STRONGEST_BASIC>
-9.875873114716335

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
39.1783

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-2-oxohept-3-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000564abf6978e0>
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PDB for #<Metabolite:0x0000564abf6978e0>
HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      28.923 -23.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.587 -23.171   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.930 -25.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.256 -23.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.267 -26.243   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      27.600 -26.250   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      24.919 -23.184   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      30.273 -27.779   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.597 -25.472   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      23.589 -23.955   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.259 -23.191   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.596 -25.491   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7                                                       
CONECT    5    3    8    9                                                  
CONECT    6    3                                                            
CONECT    7    4   10                                                       
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x0000564abf6978e0>
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SMILES for #<Metabolite:0x0000564abf6978e0>
OC(=O)CC\C=C/C(=O)C(O)=O
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INCHI for #<Metabolite:0x0000564abf6978e0>
InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-
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Synonyms
ValueSource
2-Oxohept-3-ene-1,7-dioateChEBI
2-Oxohept-3-enedioateChEBI
2-Oxohept-3-ene-1,7-dioic acidGenerator
2-Oxohept-3-enedioic acidGenerator
cis-2-Oxohept-3-enedioateGenerator
Chemical FormulaC7H8O5
Average Molecular Weight172.136
Monoisotopic Molecular Weight172.037173358
IUPAC Name(3Z)-2-oxohept-3-enedioic acid
Traditional Namecis-2-oxohept-3-enedioic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC\C=C/C(=O)C(O)=O
InChI Identifier
InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-
InChI KeyHYVSZVZMTYIHKF-IWQZZHSRSA-N