MiMeDB: Showing metabocard for (2E)-lignocerenoyl-CoA (MMDBc0047860)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:46:23 UTC

Update Date

2022-09-01 02:00:18 UTC

Metabolite ID

MMDBc0047860

Metabolite Identification

Common Name

(2E)-lignocerenoyl-CoA

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1572012251508412D          

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M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END


  Mrv1572012251508412D          

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  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 34 30  1  1  0  0  0
 35 26  1  0  0  0  0
 36 25  1  0  0  0  0
 39 34  1  0  0  0  0
 39 38  1  0  0  0  0
 41 37  2  0  0  0  0
 42 37  1  0  0  0  0
 43 40  1  0  0  0  0
 44 38  1  0  0  0  0
 45  2  1  0  0  0  0
 45  3  1  0  0  0  0
 45 31  1  0  0  0  0
 45 40  1  0  0  0  0
 46 41  1  0  0  0  0
 47 28  1  4  0  0  0
 47 35  2  0  0  0  0
 48 27  1  4  0  0  0
 48 43  2  0  0  0  0
 49 32  2  0  0  0  0
 49 41  1  0  0  0  0
 50 32  1  0  0  0  0
 50 42  2  0  0  0  0
 51 33  2  0  0  0  0
 51 37  1  0  0  0  0
 52 33  1  0  0  0  0
 52 42  1  0  0  0  0
 44 52  1  1  0  0  0
 53 35  1  0  0  0  0
 54 36  2  0  0  0  0
 38 55  1  6  0  0  0
 40 56  1  6  0  0  0
 57 43  1  0  0  0  0
 65 30  1  0  0  0  0
 66 31  1  0  0  0  0
 67 34  1  0  0  0  0
 67 44  1  0  0  0  0
 39 68  1  1  0  0  0
 70 58  1  0  0  0  0
 70 59  1  0  0  0  0
 70 60  2  0  0  0  0
 70 68  1  0  0  0  0
 71 61  1  0  0  0  0
 71 62  2  0  0  0  0
 71 65  1  0  0  0  0
 71 69  1  0  0  0  0
 72 63  1  0  0  0  0
 72 64  2  0  0  0  0
 72 66  1  0  0  0  0
 72 69  1  0  0  0  0
 73 29  1  0  0  0  0
 73 36  1  0  0  0  0
 74 24  1  0  0  0  0
 75 25  1  0  0  0  0
 34 76  1  6  0  0  0
 38 77  1  1  0  0  0
 39 78  1  1  0  0  0
 40 79  1  6  0  0  0
 44 80  1  6  0  0  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <DATABASE_ID>
MMDBc0047860

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCCCCCCCCCCCCCCC)=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/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b25-24+/t34-,38-,39-,40+,44-/m1/s1

> <INCHI_KEY>
UVJKZCSQLMWPMV-LQJAWXTISA-J

> <FORMULA>
C45H76N7O17P3S

> <MOLECULAR_WEIGHT>
1112.12

> <EXACT_MASS>
1111.425320503

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
116.36651222360985

> <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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-tetracos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
3.6229717903221124

> <ALOGPS_LOGS>
-4.68

> <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>
294.4497999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <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]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-tetracos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-DEC-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-DEC-15         0                                  
HETATM    1  C   UNK     0     -27.980  -8.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.571  -6.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.491  -6.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.646  -7.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.313  -8.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.979  -7.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.645  -8.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.312  -7.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.978  -8.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.644  -7.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.310  -8.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.977  -7.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.643  -8.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.309  -7.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.976  -8.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.642  -7.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.308  -8.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.975  -7.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.641  -8.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.307  -7.869   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.974  -8.639   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.640  -7.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.306  -8.639   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.027  -7.869   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.361  -8.639   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.697  -7.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.030  -8.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.696  -8.639   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.362  -7.869   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.032   2.141   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.031  -4.789   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.819   6.211   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.890   7.503   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.366   2.911   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.363  -8.639   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.695  -7.869   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.327   8.021   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.803   3.429   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.773   2.284   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.031  -7.869   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.734   8.648   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.166   6.489   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.698  -8.639   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.033   4.762   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.031  -6.329   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      26.895  10.179   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       8.029  -7.869   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      13.364  -7.869   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      27.980   7.742   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      26.412   5.584   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      23.920   8.648   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      23.660   6.169   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0       9.363 -10.179   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0       2.695  -6.329   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      25.335   3.268   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      17.365  -8.639   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.698 -10.179   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0      20.918   0.892   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0      22.979  -1.397   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0      20.804  -1.283   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.469  -1.503   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.929   1.164   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      18.905  -2.479   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.825  -2.479   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      20.032   0.601   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      17.365  -4.019   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      21.527   4.442   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      23.093   0.778   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      17.365  -0.939   0.000  0.00  0.00           O+0
HETATM   70  P   UNK     0      21.949  -0.252   0.000  0.00  0.00           P+0
HETATM   71  P   UNK     0      18.699  -0.169   0.000  0.00  0.00           P+0
HETATM   72  P   UNK     0      17.365  -2.479   0.000  0.00  0.00           P+0
HETATM   73  S   UNK     0       4.028  -8.639   0.000  0.00  0.00           S+0
HETATM   74  H   UNK     0       0.027  -6.329   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.361 -10.179   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      21.447   1.373   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      24.355   1.991   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      22.453   3.791   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      14.698  -7.099   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      24.571   4.843   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   45                                                            
CONECT    3   45                                                            
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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   74                                                  
CONECT   25   24   36   75                                                  
CONECT   26   27   35                                                       
CONECT   27   26   48                                                       
CONECT   28   29   47                                                       
CONECT   29   28   73                                                       
CONECT   30   34   65                                                       
CONECT   31   45   66                                                       
CONECT   32   49   50                                                       
CONECT   33   51   52                                                       
CONECT   34   30   39   67   76                                             
CONECT   35   26   47   53                                                  
CONECT   36   25   54   73                                                  
CONECT   37   41   42   51                                                  
CONECT   38   39   44   55   77                                             
CONECT   39   34   38   68   78                                             
CONECT   40   43   45   56   79                                             
CONECT   41   37   46   49                                                  
CONECT   42   37   50   52                                                  
CONECT   43   40   48   57                                                  
CONECT   44   38   52   67   80                                             
CONECT   45    2    3   31   40                                             
CONECT   46   41                                                            
CONECT   47   28   35                                                       
CONECT   48   27   43                                                       
CONECT   49   32   41                                                       
CONECT   50   32   42                                                       
CONECT   51   33   37                                                       
CONECT   52   33   42   44                                                  
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   38                                                            
CONECT   56   40                                                            
CONECT   57   43                                                            
CONECT   58   70                                                            
CONECT   59   70                                                            
CONECT   60   70                                                            
CONECT   61   71                                                            
CONECT   62   71                                                            
CONECT   63   72                                                            
CONECT   64   72                                                            
CONECT   65   30   71                                                       
CONECT   66   31   72                                                       
CONECT   67   34   44                                                       
CONECT   68   39   70                                                       
CONECT   69   71   72                                                       
CONECT   70   58   59   60   68                                             
CONECT   71   61   62   65   69                                             
CONECT   72   63   64   66   69                                             
CONECT   73   29   36                                                       
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   34                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   44                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

Synonyms

Value	Source
(2E)-Tetracosenoyl-CoA	ChEBI
(e)-2-Tetracosenoyl-CoA(4-)	ChEBI
(e)-2-Tetracosenoyl-coenzyme A(4-)	ChEBI
trans-2-Tetracosenoyl-coenzyme A(4-)	ChEBI
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(e)-tetracos-2-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acid	Generator
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(e)-tetracos-2-enoyl]sulphanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate	Generator
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(e)-tetracos-2-enoyl]sulphanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acid	Generator

Molecular Formula

C₄₅H₇₆N₇O₁₇P₃S

Average Mass

1112.12

Monoisotopic Mass

1111.425320503

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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-tetracos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

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]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-tetracos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCCCCCCCCCCCC)=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/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b25-24+/t34-,38-,39-,40+,44-/m1/s1

InChI Key

UVJKZCSQLMWPMV-LQJAWXTISA-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:74693 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	5.35	ALOGPS
logP	3.62	ChemAxon
logS	-4.7	ALOGPS
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	41	ChemAxon
Refractivity	294.45 m³·mol⁻¹	ChemAxon
Polarizability	116.37 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	splash10-03k9-0900000010-6c5020aaeed9fe41d11a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-0900001000-0476bd5c0872a24f8666	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9830800040-5552ea065c639fab9248	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-ffd690f9568f7c8c81d4	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02mi-0907000000-dfee1eb57d0703905a27	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01u1-9500000000-41f8d686773395ad5ead	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0003853	3-hydroxytetracosanoyl-CoA	(2E)-lignocerenoyl-CoA	Not Available	VMH	10479480
MMDBr0003854	(2E)-lignocerenoyl-CoA	Tetracosanoyl-CoA	Not Available	VMH	10479480
MMDBr0010015	Tetracosanoyl-CoA	(2E)-lignocerenoyl-CoA	acyl-CoA oxidase 1, palmitoyl	VMH	30371894
MMDBr0010016	(2E)-lignocerenoyl-CoA	3-hydroxytetracosanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	30371894

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
Bacteria	Actinobacteria	1	Human

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

29368391

KEGG Compound ID

Not Available

BioCyc ID

CPD-14282

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71627272

PDB ID

Not Available

ChEBI ID

74693

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 (2E)-lignocerenoyl-CoA (MMDBc0047860)

MOL for #<Metabolite:0x00007fecacb5fb80>

3D MOL for #<Metabolite:0x00007fecacb5fb80>

3D SDF for #<Metabolite:0x00007fecacb5fb80>

3D-SDF for #<Metabolite:0x00007fecacb5fb80>

PDB for #<Metabolite:0x00007fecacb5fb80>

3D PDB for #<Metabolite:0x00007fecacb5fb80>

SMILES for #<Metabolite:0x00007fecacb5fb80>

INCHI for #<Metabolite:0x00007fecacb5fb80>

Structure for #<Metabolite:0x00007fecacb5fb80>

3D Structure for #<Metabolite:0x00007fecacb5fb80>