MiMeDB: Showing metabocard for (2E)-cerotenoyl-CoA (MMDBc0047862)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:46:28 UTC

Update Date

2022-09-01 02:00:22 UTC

Metabolite ID

MMDBc0047862

Metabolite Identification

Common Name

(2E)-cerotenoyl-CoA

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1572012251509142D          

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M  CHG  4  55  -1  59  -1  60  -1  61  -1
M  END


  Mrv1572012251509142D          

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   12.2038    0.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7620    1.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7427    2.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882   -3.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8777    2.5945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  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  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 29 28  1  0  0  0  0
 31 30  1  0  0  0  0
 36 32  1  1  0  0  0
 37 28  1  0  0  0  0
 38 27  1  0  0  0  0
 41 36  1  0  0  0  0
 41 40  1  0  0  0  0
 43 39  2  0  0  0  0
 44 39  1  0  0  0  0
 45 42  1  0  0  0  0
 46 40  1  0  0  0  0
 47  2  1  0  0  0  0
 47  3  1  0  0  0  0
 47 33  1  0  0  0  0
 47 42  1  0  0  0  0
 48 43  1  0  0  0  0
 49 30  1  4  0  0  0
 49 37  2  0  0  0  0
 50 29  1  4  0  0  0
 50 45  2  0  0  0  0
 51 34  2  0  0  0  0
 51 43  1  0  0  0  0
 52 34  1  0  0  0  0
 52 44  2  0  0  0  0
 53 35  2  0  0  0  0
 53 39  1  0  0  0  0
 54 35  1  0  0  0  0
 54 44  1  0  0  0  0
 46 54  1  1  0  0  0
 55 37  1  0  0  0  0
 56 38  2  0  0  0  0
 40 57  1  6  0  0  0
 42 58  1  6  0  0  0
 59 45  1  0  0  0  0
 67 32  1  0  0  0  0
 68 33  1  0  0  0  0
 69 36  1  0  0  0  0
 69 46  1  0  0  0  0
 41 70  1  1  0  0  0
 72 60  1  0  0  0  0
 72 61  1  0  0  0  0
 72 62  2  0  0  0  0
 72 70  1  0  0  0  0
 73 63  1  0  0  0  0
 73 64  2  0  0  0  0
 73 67  1  0  0  0  0
 73 71  1  0  0  0  0
 74 65  1  0  0  0  0
 74 66  2  0  0  0  0
 74 68  1  0  0  0  0
 74 71  1  0  0  0  0
 75 31  1  0  0  0  0
 75 38  1  0  0  0  0
 76 26  1  0  0  0  0
 77 27  1  0  0  0  0
 36 78  1  6  0  0  0
 40 79  1  1  0  0  0
 41 80  1  1  0  0  0
 42 81  1  6  0  0  0
 46 82  1  6  0  0  0
M  CHG  4  55  -1  59  -1  60  -1  61  -1
M  END
> <DATABASE_ID>
MMDBc0047862

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCCCCCCCCCCCCCCCCC)=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/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b27-26+/t36-,40-,41-,42+,46-/m1/s1

> <INCHI_KEY>
GGUUXBBWTGIIGE-KESUDTCVSA-J

> <FORMULA>
C47H80N7O17P3S

> <MOLECULAR_WEIGHT>
1140.17

> <EXACT_MASS>
1139.456620632

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
120.6371455410289

> <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)-hexacos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
4.512109120322109

> <ALOGPS_LOGS>
-4.84

> <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>
303.65179999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-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]-N-[2-({2-[(2E)-hexacos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <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     -29.314  -8.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.905  -6.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.825  -6.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -27.980  -7.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.646  -8.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -25.313  -7.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.979  -8.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.645  -7.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.312  -8.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.978  -7.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.644  -8.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.310  -7.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.977  -8.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.643  -7.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.309  -8.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.976  -7.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.642  -8.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.308  -7.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.975  -8.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.641  -7.869   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.307  -8.639   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.974  -7.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.640  -8.639   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.306  -7.869   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.027  -8.639   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.361  -7.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.695  -8.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.030  -7.869   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.364  -8.639   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.029  -8.639   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.696  -7.869   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.366   2.141   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.365  -4.789   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.152   6.211   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.224   7.503   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.700   2.911   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.697  -8.639   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.028  -7.869   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.661   8.021   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.137   3.429   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.107   2.284   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.365  -7.869   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.068   8.648   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.500   6.489   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.031  -8.639   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.367   4.762   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.365  -6.329   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      28.229  10.179   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       9.363  -7.869   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      14.698  -7.869   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      29.314   7.742   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      27.746   5.584   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      25.254   8.648   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      24.994   6.169   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      10.697 -10.179   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0       4.028  -6.329   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      26.669   3.268   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.699  -8.639   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.031 -10.179   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0      22.252   0.892   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0      24.313  -1.397   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0      22.138  -1.283   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      20.802  -1.503   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      19.262   1.164   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      20.239  -2.479   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      17.159  -2.479   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      21.366   0.601   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      18.699  -4.019   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      22.861   4.442   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      24.427   0.778   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      18.699  -0.939   0.000  0.00  0.00           O+0
HETATM   72  P   UNK     0      23.282  -0.252   0.000  0.00  0.00           P+0
HETATM   73  P   UNK     0      20.032  -0.169   0.000  0.00  0.00           P+0
HETATM   74  P   UNK     0      18.699  -2.479   0.000  0.00  0.00           P+0
HETATM   75  S   UNK     0       5.362  -8.639   0.000  0.00  0.00           S+0
HETATM   76  H   UNK     0       1.361  -6.329   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.695 -10.179   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      22.780   1.373   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      25.689   1.991   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      23.786   3.791   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      16.031  -7.099   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      25.905   4.843   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   47                                                            
CONECT    3   47                                                            
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                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   76                                                  
CONECT   27   26   38   77                                                  
CONECT   28   29   37                                                       
CONECT   29   28   50                                                       
CONECT   30   31   49                                                       
CONECT   31   30   75                                                       
CONECT   32   36   67                                                       
CONECT   33   47   68                                                       
CONECT   34   51   52                                                       
CONECT   35   53   54                                                       
CONECT   36   32   41   69   78                                             
CONECT   37   28   49   55                                                  
CONECT   38   27   56   75                                                  
CONECT   39   43   44   53                                                  
CONECT   40   41   46   57   79                                             
CONECT   41   36   40   70   80                                             
CONECT   42   45   47   58   81                                             
CONECT   43   39   48   51                                                  
CONECT   44   39   52   54                                                  
CONECT   45   42   50   59                                                  
CONECT   46   40   54   69   82                                             
CONECT   47    2    3   33   42                                             
CONECT   48   43                                                            
CONECT   49   30   37                                                       
CONECT   50   29   45                                                       
CONECT   51   34   43                                                       
CONECT   52   34   44                                                       
CONECT   53   35   39                                                       
CONECT   54   35   44   46                                                  
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   40                                                            
CONECT   58   42                                                            
CONECT   59   45                                                            
CONECT   60   72                                                            
CONECT   61   72                                                            
CONECT   62   72                                                            
CONECT   63   73                                                            
CONECT   64   73                                                            
CONECT   65   74                                                            
CONECT   66   74                                                            
CONECT   67   32   73                                                       
CONECT   68   33   74                                                       
CONECT   69   36   46                                                       
CONECT   70   41   72                                                       
CONECT   71   73   74                                                       
CONECT   72   60   61   62   70                                             
CONECT   73   63   64   67   71                                             
CONECT   74   65   66   68   71                                             
CONECT   75   31   38                                                       
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   36                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   46                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

Synonyms

Value	Source
(2E)-Hexacosenoyl-CoA	ChEBI
(e)-2-Hexacosenoyl-CoA(4-)	ChEBI
(e)-2-Hexacosenoyl-coenzyme A(4-)	ChEBI
trans-2-Hexacosenoyl-coenzyme A(4-)	ChEBI
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(e)-hexacos-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)-hexacos-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)-hexacos-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

C₄₇H₈₀N₇O₁₇P₃S

Average Mass

1140.17

Monoisotopic Mass

1139.456620632

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)-hexacos-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)-hexacos-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCCCCCCCCCCCCCC)=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/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b27-26+/t36-,40-,41-,42+,46-/m1/s1

InChI Key

GGUUXBBWTGIIGE-KESUDTCVSA-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

monounsaturated fatty acyl-CoA(4-) (CHEBI:74281 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	5.69	ALOGPS
logP	4.51	ChemAxon
logS	-4.8	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	43	ChemAxon
Refractivity	303.65 m³·mol⁻¹	ChemAxon
Polarizability	120.64 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	splash10-0007-0900000010-782fc75640c3f995eb24	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0900001000-2f09a0dc83c931198e9a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9711700050-87c1b70ba6f67244df16	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-9935361e6214079751f9	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1907000000-2ca430e762ea692444d6	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01u1-9500000000-7ffb2ffe96e16e5fca65	2016-09-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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	Reaction Type	Data Source	Reference

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

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

29368242

KEGG Compound ID

Not Available

BioCyc ID

CPD-14283

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71581195

PDB ID

Not Available

ChEBI ID

74281

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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)-cerotenoyl-CoA (MMDBc0047862)

MOL for #<Metabolite:0x00007fecb1a1f900>

3D MOL for #<Metabolite:0x00007fecb1a1f900>

3D SDF for #<Metabolite:0x00007fecb1a1f900>

3D-SDF for #<Metabolite:0x00007fecb1a1f900>

PDB for #<Metabolite:0x00007fecb1a1f900>

3D PDB for #<Metabolite:0x00007fecb1a1f900>

SMILES for #<Metabolite:0x00007fecb1a1f900>

INCHI for #<Metabolite:0x00007fecb1a1f900>

Structure for #<Metabolite:0x00007fecb1a1f900>

3D Structure for #<Metabolite:0x00007fecb1a1f900>