MiMeDB: Showing metabocard for trans-docos-2-enoyl-CoA (MMDBc0047858)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:46:18 UTC

Update Date

2022-09-01 02:00:14 UTC

Metabolite ID

MMDBc0047858

Metabolite Identification

Common Name

trans-docos-2-enoyl-CoA

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1572012221510102D          

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M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END


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 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 32 28  1  1  0  0  0
 33 24  1  0  0  0  0
 34 23  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 39 35  2  0  0  0  0
 40 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 36  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 29  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 26  1  4  0  0  0
 45 33  2  0  0  0  0
 46 25  1  4  0  0  0
 46 41  2  0  0  0  0
 47 30  2  0  0  0  0
 47 39  1  0  0  0  0
 48 30  1  0  0  0  0
 48 40  2  0  0  0  0
 49 31  2  0  0  0  0
 49 35  1  0  0  0  0
 50 31  1  0  0  0  0
 50 40  1  0  0  0  0
 42 50  1  1  0  0  0
 51 33  1  0  0  0  0
 52 34  2  0  0  0  0
 36 53  1  6  0  0  0
 38 54  1  6  0  0  0
 55 41  1  0  0  0  0
 63 28  1  0  0  0  0
 64 29  1  0  0  0  0
 65 32  1  0  0  0  0
 65 42  1  0  0  0  0
 37 66  1  1  0  0  0
 68 56  1  0  0  0  0
 68 57  1  0  0  0  0
 68 58  2  0  0  0  0
 68 66  1  0  0  0  0
 69 59  1  0  0  0  0
 69 60  2  0  0  0  0
 69 63  1  0  0  0  0
 69 67  1  0  0  0  0
 70 61  1  0  0  0  0
 70 62  2  0  0  0  0
 70 64  1  0  0  0  0
 70 67  1  0  0  0  0
 71 27  1  0  0  0  0
 71 34  1  0  0  0  0
 72 22  1  0  0  0  0
 73 23  1  0  0  0  0
 32 74  1  6  0  0  0
 36 75  1  1  0  0  0
 37 76  1  1  0  0  0
 38 77  1  6  0  0  0
 42 78  1  6  0  0  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <DATABASE_ID>
MMDBc0047858

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCCCCCCCCCCCCC)=C(\[H])C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b23-22+/t32-,36-,37-,38+,42-/m1/s1

> <INCHI_KEY>
KRTIFNFQCJTGMV-DYAVHEMFSA-J

> <FORMULA>
C43H72N7O17P3S

> <MOLECULAR_WEIGHT>
1084.06

> <EXACT_MASS>
1083.394020374

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
112.04539762444654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E)-docos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
2.7338344603221074

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8896342747149428

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8194563938669224

> <JCHEM_PKA_STRONGEST_BASIC>
6.426978816180786

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
285.2478

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E)-docos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-DEC-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-15         0                                  
HETATM    1  C   UNK     0     -26.646  -8.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.238  -6.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.158  -6.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.313  -7.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.979  -8.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.645  -7.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.312  -8.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.978  -7.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.644  -8.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.310  -7.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.977  -8.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.643  -7.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.309  -8.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.976  -7.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.642  -8.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.308  -7.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.975  -8.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.641  -7.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.307  -8.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.974  -7.869   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.640  -8.639   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.306  -7.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.027  -8.639   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.363  -7.869   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.697  -8.639   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.362  -8.639   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.028  -7.869   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.699   2.141   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.698  -4.789   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.485   6.211   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.556   7.503   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.032   2.911   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.029  -8.639   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.361  -7.869   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.993   8.021   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.470   3.429   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.439   2.284   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.698  -7.869   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.400   8.648   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.832   6.489   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.364  -8.639   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.700   4.762   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.698  -6.329   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      25.561  10.179   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       6.696  -7.869   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      12.030  -7.869   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      26.646   7.742   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      25.078   5.584   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      22.586   8.648   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      22.326   6.169   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0       8.029 -10.179   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0       1.361  -6.329   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      24.001   3.268   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.031  -8.639   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.364 -10.179   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0      19.585   0.892   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      21.645  -1.397   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0      19.471  -1.283   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      18.135  -1.503   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.595   1.164   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      17.571  -2.479   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.491  -2.479   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      18.699   0.601   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      16.031  -4.019   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      20.193   4.442   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      21.760   0.778   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      16.031  -0.939   0.000  0.00  0.00           O+0
HETATM   68  P   UNK     0      20.615  -0.252   0.000  0.00  0.00           P+0
HETATM   69  P   UNK     0      17.365  -0.169   0.000  0.00  0.00           P+0
HETATM   70  P   UNK     0      16.031  -2.479   0.000  0.00  0.00           P+0
HETATM   71  S   UNK     0       2.695  -8.639   0.000  0.00  0.00           S+0
HETATM   72  H   UNK     0      -1.306  -6.329   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.027 -10.179   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      20.113   1.373   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      23.022   1.991   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      21.119   3.791   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      13.364  -7.099   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      23.238   4.843   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   72                                                  
CONECT   23   22   34   73                                                  
CONECT   24   25   33                                                       
CONECT   25   24   46                                                       
CONECT   26   27   45                                                       
CONECT   27   26   71                                                       
CONECT   28   32   63                                                       
CONECT   29   43   64                                                       
CONECT   30   47   48                                                       
CONECT   31   49   50                                                       
CONECT   32   28   37   65   74                                             
CONECT   33   24   45   51                                                  
CONECT   34   23   52   71                                                  
CONECT   35   39   40   49                                                  
CONECT   36   37   42   53   75                                             
CONECT   37   32   36   66   76                                             
CONECT   38   41   43   54   77                                             
CONECT   39   35   44   47                                                  
CONECT   40   35   48   50                                                  
CONECT   41   38   46   55                                                  
CONECT   42   36   50   65   78                                             
CONECT   43    2    3   29   38                                             
CONECT   44   39                                                            
CONECT   45   26   33                                                       
CONECT   46   25   41                                                       
CONECT   47   30   39                                                       
CONECT   48   30   40                                                       
CONECT   49   31   35                                                       
CONECT   50   31   40   42                                                  
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   36                                                            
CONECT   54   38                                                            
CONECT   55   41                                                            
CONECT   56   68                                                            
CONECT   57   68                                                            
CONECT   58   68                                                            
CONECT   59   69                                                            
CONECT   60   69                                                            
CONECT   61   70                                                            
CONECT   62   70                                                            
CONECT   63   28   69                                                       
CONECT   64   29   70                                                       
CONECT   65   32   42                                                       
CONECT   66   37   68                                                       
CONECT   67   69   70                                                       
CONECT   68   56   57   58   66                                             
CONECT   69   59   60   63   67                                             
CONECT   70   61   62   64   67                                             
CONECT   71   27   34                                                       
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   32                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   42                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

Synonyms

Value	Source
(2E)-Docosenoyl-CoA	ChEBI
(e)-2-Docosenoyl-CoA(4-)	ChEBI
(e)-2-Docosenoyl-coenzyme A(4-)	ChEBI
trans-2-Docosenoyl-coenzyme A(4-)	ChEBI
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(e)-docos-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphoric acid	Generator
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(e)-docos-2-enoyl]sulphanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate	Generator
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(e)-docos-2-enoyl]sulphanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphoric acid	Generator

Molecular Formula

C₄₃H₇₂N₇O₁₇P₃S

Average Mass

1084.06

Monoisotopic Mass

1083.394020374

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E)-docos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E)-docos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCCCCCCCCCC)=C(\[H])C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b23-22+/t32-,36-,37-,38+,42-/m1/s1

InChI Key

KRTIFNFQCJTGMV-DYAVHEMFSA-J

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as very long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Very long-chain 2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Organic phosphoric acid derivative
Monosaccharide
Imidolactam
N-acyl-amine
Fatty amide
Phosphoric acid ester
Alkyl phosphate
N-substituted imidazole
Pyrimidine
Heteroaromatic compound
Azole
Oxolane
Imidazole
Thiocarboxylic acid ester
Amino acid or derivatives
Carboxamide group
Carbothioic s-ester
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organic oxide
Organic nitrogen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Alcohol
Amine
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2,3-trans-enoyl CoA(4-) (CHEBI:74692 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	2.73	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	381.93 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	285.25 m³·mol⁻¹	ChemAxon
Polarizability	112.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001l-9000000100-54aa573ed789ccdc04d5	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9000010000-5c59dfe67884e4eb236e	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9731500400-1c4d52772371f6a45497	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-ae5dc125dd8bb0421259	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-9051010000-6e295394f76b41b9b5af	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01u1-9500000000-68ff385ea7cd8209ac90	2016-09-14	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0003849	3-hydroxydocosanoyl-CoA	trans-docos-2-enoyl-CoA	Not Available	RE0571C	VMH	10479480
MMDBr0003850	trans-docos-2-enoyl-CoA	Docosanoyl-CoA	Cyclin-dependent kinase 2 interacting protein	RE0572N	VMH	10479480
MMDBr0009670	trans-docos-2-enoyl-CoA	Docosanoyl-CoA	Trans-2,3-enoyl-coa reductase	Very-Long-Chain Enoyl Coenzyme A Reductase	VMH	30371894
MMDBr0010019	Docosanoyl-CoA	trans-docos-2-enoyl-CoA	Acyl-coa oxidase 1, palmitoyl	Acyl Coenzyme A Oxidase	VMH	30371894
MMDBr0010020	trans-docos-2-enoyl-CoA	3-hydroxydocosanoyl-CoA	Enoyl-coa, hydratase/3-hydroxyacyl coa dehydrogenase	Enoyl Coenzyme A Hydratase	VMH	30371894
MMDBr0010040	Docosanoyl-CoA	trans-docos-2-enoyl-CoA	Acyl-coa dehydrogenase family, member 9	Medium-Chain Acyl Coenzyme A Dehydrogenase	VMH	30371894
MMDBr0010041	trans-docos-2-enoyl-CoA	3-hydroxydocosanoyl-CoA	Enoyl coa hydratase, short chain, 1, mitochondrial	Enoyl Coenzyme A Hydratase	VMH	30371894
MMDBr0015679	(3R)-3-hydroxy-docosanoyl-CoA	trans-docos-2-enoyl-CoA	Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase PHS1	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0015680	(3R)-3-hydroxy-docosanoyl-CoA	trans-docos-2-enoyl-CoA	Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase PHS1	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0015681	trans-docos-2-enoyl-CoA	Docosanoyl-CoA	Very-long-chain enoyl-CoA reductase	Reduction	RHEA	34755880
MMDBr0015682	trans-docos-2-enoyl-CoA	Docosanoyl-CoA	Very-long-chain enoyl-CoA reductase	Reduction	RHEA	34755880
MMDBr0019525	(3R)-3-hydroxy-docosanoyl-CoA	Water	Peroxisomal hydratase-dehydrogenase-epimerase	Dehydrogenation	PathBank	31602464
MMDBr0019526	Hydrogen Ion	NADP	Enoyl-[acyl-carrier-protein] reductase, mitochondrial	Reduction	PathBank	31602464
MMDBr0038819	trans-docos-2-enoyl-CoA	trans-Docos-2-enoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29368390

KEGG Compound ID

Not Available

BioCyc ID

CPD-14281

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71627306

PDB ID

Not Available

ChEBI ID

74692

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Steinberg SJ, Wang SJ, McGuinness MC, Watkins PA: Human liver-specific very-long-chain acyl-coenzyme A synthetase: cDNA cloning and characterization of a second enzymatically active protein. Mol Genet Metab. 1999 Sep;68(1):32-42. doi: 10.1006/mgme.1999.2883. [PubMed:10479480 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for trans-docos-2-enoyl-CoA (MMDBc0047858)

MOL for #<Metabolite:0x00007fe2773bc408>

3D MOL for #<Metabolite:0x00007fe2773bc408>

3D SDF for #<Metabolite:0x00007fe2773bc408>

3D-SDF for #<Metabolite:0x00007fe2773bc408>

PDB for #<Metabolite:0x00007fe2773bc408>

3D PDB for #<Metabolite:0x00007fe2773bc408>

SMILES for #<Metabolite:0x00007fe2773bc408>

INCHI for #<Metabolite:0x00007fe2773bc408>

Structure for #<Metabolite:0x00007fe2773bc408>

3D Structure for #<Metabolite:0x00007fe2773bc408>