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Showing metabocard for (2E)-Decenoyl-CoA (HMDB0003948)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (113)transporters (1) Show 114 proteinsXML
enzymes (113)transporters (1) Show 114 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:54:32 UTC
Update Date2021-09-14 15:42:51 UTC
HMDB IDHMDB0003948
Secondary Accession Numbers
  • HMDB03948
Metabolite Identification
Common Name(2E)-Decenoyl-CoA
Description(2E)-Decenoyl-CoA is a beta-oxidation intermediate, the substrate of the enzyme peroxisomal acyl-CoA thioesterase 2 (PTE-2, 3.1.2.2), which is localized in the peroxisome. The peroxisomal beta-oxidation system contains two sets of enzymes, one of which is involved in the oxidation of branched chain fatty acids and intermediates in the hepatic bile acid biosynthetic pathway and consists of one or two branched-chain acyl-CoA oxidase(s), a D-specific bifunctional protein and the sterol carrier-like protein x (SCPx). Peroxisomes are cellular organelles present in all eukaryotic cells. They play an indispensable role in the metabolism of a variety of lipids including very long-chain fatty acids, dicarboxylic fatty acids, bile acids, prostaglandins, leukotrienes, thromboxanes, pristanic acid, and xenobiotic fatty acids. (PMID: 11673457 ).
Structure
Data?1582752292
MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003948 ((2E)-Decenoyl-CoA)


  Mrv0541 02231219502D          

 59 61  0  0  1  0            999 V2000
   25.5243   -9.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2472   -8.8882    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8216   -9.9109    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2429   -9.7641    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304  -11.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942   -9.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367  -10.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532  -10.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003   -8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6351   -8.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898   -9.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8594   -9.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9960  -10.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3053  -10.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3378   -9.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2553  -11.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5797   -9.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7539   -8.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0003948 ((2E)-Decenoyl-CoA)

Download
3D SDF for HMDB0003948 ((2E)-Decenoyl-CoA)

  Mrv0541 02231219502D          

 59 61  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0003948

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
MGNBGCRQQFMNBM-VHTAIFHGSA-N

> <FORMULA>
C31H52N7O17P3S

> <MOLECULAR_WEIGHT>
919.768

> <EXACT_MASS>
919.235323499

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
87.07527211141952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-2.9315375449663548

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
210.13520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0003948 ((2E)-Decenoyl-CoA)
https://cactus.nci.nih.gov/chemical/structure/CCCCCCC%5CC=C%5CC(=O)SCCNC(=O)C...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:110})
111113  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

Download
PDB for HMDB0003948 ((2E)-Decenoyl-CoA)
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  S   UNK     0      47.645 -17.210   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      22.861 -16.591   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      27.667 -18.500   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      30.320 -18.226   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      23.763 -21.218   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      21.829 -17.734   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.855 -20.441   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.419 -19.403   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.894 -15.449   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.719 -15.559   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.914 -17.597   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.004 -17.624   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      31.726 -18.855   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      28.570 -19.748   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      26.764 -17.253   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      35.943 -20.741   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      30.949 -16.820   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.691 -19.632   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      36.874 -16.775   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      42.181 -16.226   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      49.209 -19.370   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      21.820 -23.155   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      21.820 -25.633   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      19.029 -22.854   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      17.695 -25.164   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      19.029 -27.474   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      38.438 -18.935   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      43.745 -18.387   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      22.302 -19.199   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.395 -20.444   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.766 -19.678   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.298 -21.691   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.014 -18.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.363 -23.624   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.718 -24.394   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.363 -25.164   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.379 -18.581   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.029 -25.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.785 -19.209   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.973 -17.952   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.008 -17.175   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.750 -19.987   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.695 -23.624   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.032 -18.307   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.686 -18.032   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.091 -18.661   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      57.011 -17.016   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      55.605 -16.387   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      58.258 -16.113   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      54.358 -17.290   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.339 -17.758   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      59.664 -16.742   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.952 -16.661   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      60.912 -15.838   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.992 -17.484   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      51.704 -17.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      46.398 -18.113   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.298 -16.936   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      49.051 -17.838   0.000  0.00  0.00           C+0
CONECT    1   57   59                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   51                                                            
CONECT   21   59                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   38   43                                                       
CONECT   26   38                                                            
CONECT   27   44   45                                                       
CONECT   28   51   55                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   41   42                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   39                                                  
CONECT   45   27   46                                                       
CONECT   46   45   51                                                       
CONECT   47   48   49                                                       
CONECT   48   47   50                                                       
CONECT   49   47   52                                                       
CONECT   50   48   53                                                       
CONECT   51   20   28   46                                                  
CONECT   52   49   54                                                       
CONECT   53   50   56                                                       
CONECT   54   52                                                            
CONECT   55   28   57                                                       
CONECT   56   53   58                                                       
CONECT   57    1   55                                                       
CONECT   58   56   59                                                       
CONECT   59    1   21   58                                                  
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

Download
3D PDB for HMDB0003948 ((2E)-Decenoyl-CoA)
COMPND    https://cactus.nci.nih.gov/chemical/structure/CCCCCCC%5CC=C%5CC(=O)SCCNC(=O)C... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1      21.043  -7.118  -0.217  1.00  0.00           C  
HETATM    2  C   UNL     1      19.667  -6.585  -0.622  1.00  0.00           C  
HETATM    3  C   UNL     1      19.481  -5.174  -0.061  1.00  0.00           C  
HETATM    4  C   UNL     1      18.106  -4.641  -0.466  1.00  0.00           C  
HETATM    5  C   UNL     1      17.920  -3.230   0.095  1.00  0.00           C  
HETATM    6  C   UNL     1      16.544  -2.697  -0.310  1.00  0.00           C  
HETATM    7  C   UNL     1      16.359  -1.285   0.250  1.00  0.00           C  
HETATM    8  C   UNL     1      15.004  -0.760  -0.149  1.00  0.00           C  
HETATM    9  C   UNL     1      14.159  -0.326   0.782  1.00  0.00           C  
HETATM   10  C   UNL     1      12.836   0.187   0.392  1.00  0.00           C  
HETATM   11  O   UNL     1      12.515   0.213  -0.781  1.00  0.00           O  
HETATM   12  S   UNL     1      11.716   0.763   1.625  1.00  0.00           S  
HETATM   13  C   UNL     1      10.320   1.246   0.580  1.00  0.00           C  
HETATM   14  C   UNL     1       9.192   1.793   1.457  1.00  0.00           C  
HETATM   15  N   UNL     1       8.061   2.184   0.611  1.00  0.00           N  
HETATM   16  C   UNL     1       6.947   2.696   1.170  1.00  0.00           C  
HETATM   17  O   UNL     1       6.880   2.834   2.373  1.00  0.00           O  
HETATM   18  C   UNL     1       5.784   3.099   0.300  1.00  0.00           C  
HETATM   19  C   UNL     1       4.657   3.646   1.177  1.00  0.00           C  
HETATM   20  N   UNL     1       3.526   4.037   0.332  1.00  0.00           N  
HETATM   21  C   UNL     1       2.412   4.549   0.890  1.00  0.00           C  
HETATM   22  O   UNL     1       2.308   4.603   2.098  1.00  0.00           O  
HETATM   23  C   UNL     1       1.294   5.056   0.015  1.00  0.00           C  
HETATM   24  O   UNL     1       1.715   5.040  -1.351  1.00  0.00           O  
HETATM   25  C   UNL     1       0.068   4.157   0.182  1.00  0.00           C  
HETATM   26  C   UNL     1       0.460   2.704  -0.094  1.00  0.00           C  
HETATM   27  C   UNL     1      -0.464   4.280   1.611  1.00  0.00           C  
HETATM   28  C   UNL     1      -1.019   4.589  -0.805  1.00  0.00           C  
HETATM   29  O   UNL     1      -2.164   3.749  -0.649  1.00  0.00           O  
HETATM   30  P   UNL     1      -3.502   3.918  -1.529  1.00  0.00           P  
HETATM   31  O   UNL     1      -4.189   5.335  -1.195  1.00  0.00           O  
HETATM   32  O   UNL     1      -3.156   3.864  -2.967  1.00  0.00           O  
HETATM   33  O   UNL     1      -4.529   2.728  -1.179  1.00  0.00           O  
HETATM   34  P   UNL     1      -5.795   2.085  -1.937  1.00  0.00           P  
HETATM   35  O   UNL     1      -7.053   3.083  -1.821  1.00  0.00           O  
HETATM   36  O   UNL     1      -5.462   1.875  -3.364  1.00  0.00           O  
HETATM   37  O   UNL     1      -6.166   0.672  -1.259  1.00  0.00           O  
HETATM   38  C   UNL     1      -7.180  -0.195  -1.771  1.00  0.00           C  
HETATM   39  C   UNL     1      -7.273  -1.444  -0.893  1.00  0.00           C  
HETATM   40  H   UNL     1      -6.292  -1.913  -0.811  1.00  0.00           H  
HETATM   41  O   UNL     1      -7.756  -1.089   0.413  1.00  0.00           O  
HETATM   42  C   UNL     1      -8.560  -2.194   0.880  1.00  0.00           C  
HETATM   43  H   UNL     1      -7.926  -3.004   1.242  1.00  0.00           H  
HETATM   44  C   UNL     1      -9.338  -2.635  -0.386  1.00  0.00           C  
HETATM   45  H   UNL     1     -10.205  -1.995  -0.552  1.00  0.00           H  
HETATM   46  O   UNL     1      -9.731  -4.006  -0.292  1.00  0.00           O  
HETATM   47  C   UNL     1      -8.280  -2.439  -1.503  1.00  0.00           C  
HETATM   48  H   UNL     1      -8.741  -2.015  -2.396  1.00  0.00           H  
HETATM   49  O   UNL     1      -7.643  -3.680  -1.812  1.00  0.00           O  
HETATM   50  P   UNL     1      -7.659  -4.332  -3.284  1.00  0.00           P  
HETATM   51  O   UNL     1      -6.850  -3.380  -4.301  1.00  0.00           O  
HETATM   52  O   UNL     1      -6.962  -5.782  -3.237  1.00  0.00           O  
HETATM   53  O   UNL     1      -9.058  -4.471  -3.747  1.00  0.00           O  
HETATM   54  N   UNL     1      -9.482  -1.754   1.929  1.00  0.00           N  
HETATM   55  C   UNL     1      -9.932  -0.482   2.126  1.00  0.00           C  
HETATM   56  N   UNL     1     -10.738  -0.449   3.147  1.00  0.00           N  
HETATM   57  C   UNL     1     -10.856  -1.693   3.669  1.00  0.00           C  
HETATM   58  C   UNL     1     -11.568  -2.250   4.745  1.00  0.00           C  
HETATM   59  N   UNL     1     -12.377  -1.460   5.544  1.00  0.00           N  
HETATM   60  N   UNL     1     -11.446  -3.552   4.979  1.00  0.00           N  
HETATM   61  C   UNL     1     -10.677  -4.314   4.222  1.00  0.00           C  
HETATM   62  N   UNL     1      -9.993  -3.836   3.204  1.00  0.00           N  
HETATM   63  C   UNL     1     -10.056  -2.546   2.891  1.00  0.00           C  
HETATM   64  H   UNL     1      21.175  -8.124  -0.616  1.00  0.00           H  
HETATM   65  H   UNL     1      21.818  -6.464  -0.616  1.00  0.00           H  
HETATM   66  H   UNL     1      21.116  -7.147   0.871  1.00  0.00           H  
HETATM   67  H   UNL     1      19.594  -6.557  -1.709  1.00  0.00           H  
HETATM   68  H   UNL     1      18.892  -7.240  -0.222  1.00  0.00           H  
HETATM   69  H   UNL     1      19.554  -5.202   1.026  1.00  0.00           H  
HETATM   70  H   UNL     1      20.256  -4.520  -0.460  1.00  0.00           H  
HETATM   71  H   UNL     1      18.033  -4.613  -1.553  1.00  0.00           H  
HETATM   72  H   UNL     1      17.331  -5.295  -0.067  1.00  0.00           H  
HETATM   73  H   UNL     1      17.993  -3.258   1.182  1.00  0.00           H  
HETATM   74  H   UNL     1      18.695  -2.575  -0.305  1.00  0.00           H  
HETATM   75  H   UNL     1      16.471  -2.668  -1.398  1.00  0.00           H  
HETATM   76  H   UNL     1      15.769  -3.351   0.089  1.00  0.00           H  
HETATM   77  H   UNL     1      16.432  -1.314   1.337  1.00  0.00           H  
HETATM   78  H   UNL     1      17.134  -0.631  -0.149  1.00  0.00           H  
HETATM   79  H   UNL     1      14.719  -0.737  -1.190  1.00  0.00           H  
HETATM   80  H   UNL     1      14.444  -0.349   1.823  1.00  0.00           H  
HETATM   81  H   UNL     1      10.640   2.016  -0.122  1.00  0.00           H  
HETATM   82  H   UNL     1       9.962   0.377   0.028  1.00  0.00           H  
HETATM   83  H   UNL     1       8.871   1.023   2.159  1.00  0.00           H  
HETATM   84  H   UNL     1       9.550   2.662   2.009  1.00  0.00           H  
HETATM   85  H   UNL     1       8.115   2.074  -0.351  1.00  0.00           H  
HETATM   86  H   UNL     1       6.105   3.869  -0.402  1.00  0.00           H  
HETATM   87  H   UNL     1       5.426   2.230  -0.252  1.00  0.00           H  
HETATM   88  H   UNL     1       4.336   2.876   1.879  1.00  0.00           H  
HETATM   89  H   UNL     1       5.014   4.515   1.730  1.00  0.00           H  
HETATM   90  H   UNL     1       3.579   3.927  -0.631  1.00  0.00           H  
HETATM   91  H   UNL     1       1.040   6.076   0.305  1.00  0.00           H  
HETATM   92  H   UNL     1       1.957   4.163  -1.677  1.00  0.00           H  
HETATM   93  H   UNL     1       1.234   2.397   0.609  1.00  0.00           H  
HETATM   94  H   UNL     1      -0.414   2.063   0.025  1.00  0.00           H  
HETATM   95  H   UNL     1       0.838   2.617  -1.112  1.00  0.00           H  
HETATM   96  H   UNL     1      -0.635   5.330   1.847  1.00  0.00           H  
HETATM   97  H   UNL     1      -1.401   3.730   1.699  1.00  0.00           H  
HETATM   98  H   UNL     1       0.267   3.866   2.307  1.00  0.00           H  
HETATM   99  H   UNL     1      -1.298   5.624  -0.608  1.00  0.00           H  
HETATM  100  H   UNL     1      -0.640   4.501  -1.823  1.00  0.00           H  
HETATM  101  H   UNL     1      -4.442   5.440  -0.268  1.00  0.00           H  
HETATM  102  H   UNL     1      -7.327   3.266  -0.912  1.00  0.00           H  
HETATM  103  H   UNL     1      -8.138   0.325  -1.767  1.00  0.00           H  
HETATM  104  H   UNL     1      -6.928  -0.485  -2.791  1.00  0.00           H  
HETATM  105  H   UNL     1     -10.322  -4.195   0.449  1.00  0.00           H  
HETATM  106  H   UNL     1      -5.923  -3.244  -4.059  1.00  0.00           H  
HETATM  107  H   UNL     1      -6.936  -6.234  -4.091  1.00  0.00           H  
HETATM  108  H   UNL     1      -9.660   0.372   1.523  1.00  0.00           H  
HETATM  109  H   UNL     1     -12.457  -0.510   5.363  1.00  0.00           H  
HETATM  110  H   UNL     1     -12.863  -1.856   6.284  1.00  0.00           H  
HETATM  111  H   UNL     1     -10.607  -5.368   4.447  1.00  0.00           H  
CONECT    1    2   64   65   66                                       
CONECT    2    1    3   67   68                                       
CONECT    3    2    4   69   70                                       
CONECT    4    3    5   71   72                                       
CONECT    5    4    6   73   74                                       
CONECT    6    5    7   75   76                                       
CONECT    7    6    8   77   78                                       
CONECT    8    7    9    9   79                                       
CONECT    9    8    8   10   80                                       
CONECT   10    9   11   11   12                                       
CONECT   11   10   10                                                 
CONECT   12   10   13                                                 
CONECT   13   12   14   81   82                                       
CONECT   14   13   15   83   84                                       
CONECT   15   14   16   85                                            
CONECT   16   15   17   17   18                                       
CONECT   17   16   16                                                 
CONECT   18   16   19   86   87                                       
CONECT   19   18   20   88   89                                       
CONECT   20   19   21   90                                            
CONECT   21   20   22   22   23                                       
CONECT   22   21   21                                                 
CONECT   23   21   24   25   91                                       
CONECT   24   23   92                                                 
CONECT   25   23   26   27   28                                       
CONECT   26   25   93   94   95                                       
CONECT   27   25   96   97   98                                       
CONECT   28   25   29   99  100                                       
CONECT   29   28   30                                                 
CONECT   30   29   31   32   32                                       
CONECT   30   33                                                      
CONECT   31   30  101                                                 
CONECT   32   30   30                                                 
CONECT   33   30   34                                                 
CONECT   34   33   35   36   36                                       
CONECT   34   37                                                      
CONECT   35   34  102                                                 
CONECT   36   34   34                                                 
CONECT   37   34   38                                                 
CONECT   38   37   39  103  104                                       
CONECT   39   38   40   41   47                                       
CONECT   40   39                                                      
CONECT   41   39   42                                                 
CONECT   42   41   43   44   54                                       
CONECT   43   42                                                      
CONECT   44   42   45   46   47                                       
CONECT   45   44                                                      
CONECT   46   44  105                                                 
CONECT   47   44   48   39   49                                       
CONECT   48   47                                                      
CONECT   49   47   50                                                 
CONECT   50   49   51   52   53                                       
CONECT   50   53                                                      
CONECT   51   50  106                                                 
CONECT   52   50  107                                                 
CONECT   53   50   50                                                 
CONECT   54   42   55   63                                            
CONECT   55   54   56   56  108                                       
CONECT   56   55   55   57                                            
CONECT   57   56   58   58   63                                       
CONECT   58   57   57   59   60                                       
CONECT   59   58  109  110                                            
CONECT   60   58   61   61                                            
CONECT   61   60   60   62  111                                       
CONECT   62   61   63   63                                            
CONECT   63   62   62   54   57                                       
CONECT   64    1                                                      
CONECT   65    1                                                      
CONECT   66    1                                                      
CONECT   67    2                                                      
CONECT   68    2                                                      
CONECT   69    3                                                      
CONECT   70    3                                                      
CONECT   71    4                                                      
CONECT   72    4                                                      
CONECT   73    5                                                      
CONECT   74    5                                                      
CONECT   75    6                                                      
CONECT   76    6                                                      
CONECT   77    7                                                      
CONECT   78    7                                                      
CONECT   79    8                                                      
CONECT   80    9                                                      
CONECT   81   13                                                      
CONECT   82   13                                                      
CONECT   83   14                                                      
CONECT   84   14                                                      
CONECT   85   15                                                      
CONECT   86   18                                                      
CONECT   87   18                                                      
CONECT   88   19                                                      
CONECT   89   19                                                      
CONECT   90   20                                                      
CONECT   91   23                                                      
CONECT   92   24                                                      
CONECT   93   26                                                      
CONECT   94   26                                                      
CONECT   95   26                                                      
CONECT   96   27                                                      
CONECT   97   27                                                      
CONECT   98   27                                                      
CONECT   99   28                                                      
CONECT  100   28                                                      
CONECT  101   31                                                      
CONECT  102   35                                                      
CONECT  103   38                                                      
CONECT  104   38                                                      
CONECT  105   46                                                      
CONECT  106   51                                                      
CONECT  107   52                                                      
CONECT  108   55                                                      
CONECT  109   59                                                      
CONECT  110   59                                                      
CONECT  111   61                                                      
MASTER        0    0    0    0    0    0    0    0  111    0  111    0
END

Download
SMILES for HMDB0003948 ((2E)-Decenoyl-CoA)
CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0003948 ((2E)-Decenoyl-CoA)
InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-S-2-DecenoateHMDB
(e)-S-2-Decenoate CoAHMDB
(e)-S-2-Decenoate coenzyme AHMDB
(e)-S-2-Decenoic acidHMDB
2-trans-Decenoyl-CoAHMDB
2-trans-Decenoyl-coenzyme AHMDB
S-(2E)-2-DecenoateHMDB
S-(2E)-2-Decenoate CoAHMDB
S-(2E)-2-Decenoate coenzyme AHMDB
S-(2E)-2-Decenoic acidHMDB
trans-2-Decenoylcoenzyme AHMDB
trans-D2,3-Decenoyl-CoAHMDB
trans-D2,3-Decenoyl-coenzyme AHMDB
trans-Dec-2-enoyl-CoAHMDB
trans-Dec-2-enoyl-coenzyme AHMDB
Chemical FormulaC31H52N7O17P3S
Average Molecular Weight919.768
Monoisotopic Molecular Weight919.235323499
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry Number10018-95-8
SMILES
CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1
InChI KeyMGNBGCRQQFMNBM-VHTAIFHGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct ParentMedium-chain 2-enoyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Beta amino acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Pentose monosaccharide
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Monoalkyl phosphate
    • 

  • Aminopyrimidine
    • 

  • Imidolactam
    • 

  • N-acyl-amine
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Monosaccharide
    • 

  • Pyrimidine
    • 

  • Alkyl phosphate
    • 

  • Fatty amide
    • 

  • Phosphoric acid ester
    • 

  • Tetrahydrofuran
    • 

  • Imidazole
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Carbothioic s-ester
    • 

  • Secondary alcohol
    • 

  • Thiocarboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organosulfur compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Amine
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition
Route of exposure:
Source:
Biological location:
Process
Naturally occurring process:
Role
Industrial application:
Biological role:
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.381Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.71 g/LALOGPS
logP0.92ALOGPS
logP-2.9ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity210.14 m³·mol⁻¹ChemAxon
Polarizability87.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
GC-MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
MSMass Spectrum (Electron Ionization)splash10-0f6w-7301192200-46fe07e6ff580ec27e282021-09-05View Spectrum
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-000i-1911101102-d7c5b2f21ab6de6c61a52015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-000i-0940200000-818ed4496f38cd7d6a742015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-000i-1910001000-c714a78ef8b78dd3a10a2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-0lgi-2911030303-9132d7ddb990defb43062015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-003r-2910010000-1700c7e9cc7f78c834b52015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-057i-6900100000-20950b9a12bc4a9a836c2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-00di-0000000009-b6f94a6b402a196479f82021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-0uk9-1102201595-d8ca10b16932308a09152021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-03di-0102900000-d2d1cb4b3bdc6e0a4d6a2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-014i-0000000009-56cca6688c9090e290052021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-014i-4300302519-211fcbdbb4f59509f71d2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-0fbi-3104501935-4b4766c6fe1dcd4c02182021-09-08View Spectrum
Biological Properties
Cellular Locations
  • Extracellular
    • 

  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023267  
KNApSAcK IDNot Available
Chemspider ID4444334  
KEGG Compound IDC05275  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280768  
PDB IDNot Available
ChEBI ID10723  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hunt MC, Solaas K, Kase BF, Alexson SE: Characterization of an acyl-coA thioesterase that functions as a major regulator of peroxisomal lipid metabolism. J Biol Chem. 2002 Jan 11;277(2):1128-38. Epub 2001 Oct 22. [PubMed:11673457  ] 
  Only showing the first  10 proteins. There  are 114 proteins in total. 
Show all enzymes and transporters
Enzymes
  Enzyme Details
1. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.

Gene Name:
ACAA2
Uniprot ID:
P42765  
Molecular weight:
41923.82
  Enzyme Details
2. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110  
Molecular weight:
34664.46
  Enzyme Details
3. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084  
Molecular weight:
51293.955
  Enzyme Details
4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.

Gene Name:
ALDH6A1
Uniprot ID:
Q02252  
Molecular weight:
57839.31
  Enzyme Details
5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADL
Uniprot ID:
P28330  
Molecular weight:
47655.275
Reactions
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADHdetails
  Enzyme Details
6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADS
Uniprot ID:
P16219  
Molecular weight:
44296.705
  Enzyme Details
7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
This enzyme is specific for acyl chain lengths of 4 to 16.

Gene Name:
ACADM
Uniprot ID:
P11310  
Molecular weight:
46587.98
Reactions
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADHdetails
  Enzyme Details
8. Peroxisomal acyl-coenzyme A oxidase 1
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.

Gene Name:
ACOX1
Uniprot ID:
Q15067  
Molecular weight:
70135.205
Reactions
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADHdetails
  Enzyme Details
9. Peroxisomal acyl-coenzyme A oxidase 2
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.

Gene Name:
ACOX2
Uniprot ID:
Q99424  
Molecular weight:
76826.14
  Enzyme Details
10. Isovaleryl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
IVD
Uniprot ID:
P26440  
Molecular weight:
43055.325
Transporters
  Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7  
Molecular weight:
71107.5
  Only showing the first  10 proteins. There  are 114 proteins in total. 
Show all enzymes and transporters