Np mrd loader

Showing NP-Card for Diethyl oxalacetate (NP0002682)

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Record Information
Version2.0
Created at2020-11-23 18:46:38 UTC
Updated at2021-08-12 19:51:50 UTC
NP-MRD IDNP0002682
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiethyl oxalacetate
Provided ByBMRBBMRB logo
Description1,4-Diethyl 2-oxobutanedioate belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. Diethyl oxalacetate was first documented in 2014 (PMID: 24911153). Based on a literature review very few articles have been published on 1,4-diethyl 2-oxobutanedioate (PMID: 32050047) (PMID: 29233849).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002682 (Diethyl oxalacetate)


     RDKit          2D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -5.4222    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -2.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -3.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639   -0.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804    2.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    2.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -2.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    0.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    2.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    0.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    2.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  1
  1 15  1  0
  1 16  1  0
  2 17  1  1
  2 18  1  0
  6 19  1  6
  6 20  1  0
 12 21  1  6
 12 22  1  0
 13 23  1  1
 13 24  1  0
 13 25  1  0
M  END
Download

3D MOL for NP0002682 (Diethyl oxalacetate)

NP0002682
     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -4.7878    0.1102   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.1163   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -0.7700    0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.0843   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.5141   -1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    0.5042    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -0.2315   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -1.0608   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.0313    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.8066    1.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -0.7261   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.5282    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    0.9283    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    0.8501    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    0.5698   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426   -0.1830   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459   -1.7284   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -1.7449    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.6038    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.2810    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -0.7507    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723   -1.1774   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    1.4999    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    1.2933   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    1.0031   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  6 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

3D SDF for NP0002682 (Diethyl oxalacetate)


     RDKit          2D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -5.4222    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -2.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -3.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639   -0.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804    2.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    2.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -2.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    0.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    2.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    0.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    2.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  1
  1 15  1  0
  1 16  1  0
  2 17  1  1
  2 18  1  0
  6 19  1  6
  6 20  1  0
 12 21  1  6
 12 22  1  0
 13 23  1  1
 13 24  1  0
 13 25  1  0
M  END
> <DATABASE_ID>
NP0002682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CC(=O)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
JDXYSCUOABNLIR-UHFFFAOYSA-N

> <FORMULA>
C8H12O5

> <MOLECULAR_WEIGHT>
188.179

> <EXACT_MASS>
188.068473486

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.377047618104267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl 2-oxobutanedioate

> <JCHEM_LOGP>
1.1968397539999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.038637029479201

> <JCHEM_PKA_STRONGEST_BASIC>
-7.037255999118423

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
43.369200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl oxalacetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002682 (Diethyl oxalacetate)

NP0002682
     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -4.7878    0.1102   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.1163   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -0.7700    0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.0843   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.5141   -1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    0.5042    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -0.2315   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -1.0608   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.0313    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.8066    1.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -0.7261   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.5282    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    0.9283    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    0.8501    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    0.5698   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426   -0.1830   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459   -1.7284   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -1.7449    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.6038    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.2810    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -0.7507    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723   -1.1774   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    1.4999    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    1.2933   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    1.0031   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  6 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

PDB for NP0002682 (Diethyl oxalacetate)

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       3.493  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.161  -0.357   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.494  -0.357   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   12                                                       
CONECT    4    2   13                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8    9                                                  
CONECT    7    5   10   12                                                  
CONECT    8    6   11   13                                                  
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    3    7                                                       
CONECT   13    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for NP0002682 (Diethyl oxalacetate)

COMPND    NP0002682
HETATM    1  C1  UNL     1      -4.788   0.110  -0.575  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.936  -1.116  -0.239  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.773  -0.770   0.451  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.851   0.084  -0.133  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.116   0.514  -1.284  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.590   0.504   0.530  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.527  -0.232  -0.058  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.324  -1.061  -0.973  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.896  -0.031   0.392  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.112   0.807   1.320  1.00  0.00           O  
HETATM   11  O5  UNL     1       2.959  -0.726  -0.162  1.00  0.00           O  
HETATM   12  C7  UNL     1       4.280  -0.528   0.277  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.678   0.928   0.064  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.562   0.850   0.236  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.453   0.570  -1.536  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.843  -0.183  -0.613  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.746  -1.728  -1.143  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.562  -1.745   0.430  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.514   1.604   0.407  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.618   0.281   1.619  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.333  -0.751   1.357  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.972  -1.177  -0.288  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.308   1.500   0.933  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.185   1.293  -0.865  1.00  0.00           H  
HETATM   25  H12 UNL     1       5.777   1.003  -0.026  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   19   20
CONECT    7    8    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   21   22
CONECT   13   23   24   25
END
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SMILES for NP0002682 (Diethyl oxalacetate)

CCOC(=O)CC(=O)C(=O)OCC
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INCHI for NP0002682 (Diethyl oxalacetate)

InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3
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Synonyms
ValueSource
1,4-Diethyl 2-oxobutanedioic acidGenerator
Diethyl oxalacetic acidGenerator
Chemical FormulaC8H12O5
Average Mass188.1790 Da
Monoisotopic Mass188.06847 Da
IUPAC Name1,4-diethyl 2-oxobutanedioate
Traditional Nameethyl oxalacetate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CC(=O)C(=O)OCC
InChI Identifier
InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3
InChI KeyJDXYSCUOABNLIR-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassBeta-keto acids and derivatives
Direct ParentBeta-keto acids and derivatives
Alternative Parents
Substituents
  • Fatty acid ester
  • Beta-keto acid
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Dicarboxylic acid or derivatives
  • Alpha-keto acid
  • Ketone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.2ChemAxon
pKa (Strongest Acidic)8.04ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.67 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity43.37 m³·mol⁻¹ChemAxon
Polarizability18.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID60310
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Pieczykolan M, Sadowski B, Gryko DT: An Efficient Method for the Programmed Synthesis of Multifunctional Diketopyrrolopyrroles. Angew Chem Int Ed Engl. 2020 May 4;59(19):7528-7535. doi: 10.1002/anie.201915953. Epub 2020 Mar 17. [PubMed:32050047 ]
  2. Rasulov B, Talts E, Bichele I, Niinemets U: Evidence That Isoprene Emission Is Not Limited by Cytosolic Metabolites. Exogenous Malate Does Not Invert the Reverse Sensitivity of Isoprene Emission to High [CO2]. Plant Physiol. 2018 Feb;176(2):1573-1586. doi: 10.1104/pp.17.01463. Epub 2017 Dec 12. [PubMed:29233849 ]
  3. Hsieh JY, Liu JH, Yang PC, Lin CL, Liu GY, Hung HC: Fumarate analogs act as allosteric inhibitors of the human mitochondrial NAD(P)+-dependent malic enzyme. PLoS One. 2014 Jun 9;9(6):e98385. doi: 10.1371/journal.pone.0098385. eCollection 2014. [PubMed:24911153 ]