MiMeDB: Showing metabocard for (9Z)-tetradecenoyl-CoA (MMDBc0055006)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:39:43 UTC

Update Date

2022-08-12 20:09:11 UTC

Metabolite ID

MMDBc0055006

Metabolite Identification

Common Name

(9Z)-tetradecenoyl-CoA

Description

(9Z)-tetradecenoyl-CoA, also known as myristoleoyl-CoA(4-), belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on (9Z)-tetradecenoyl-CoA.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221392D          

 70 72  0  0  1  0            999 V2000
   -7.2741   18.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   14.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842   15.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   18.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   17.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   17.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   16.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036   16.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   17.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   17.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   18.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   19.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235   19.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   19.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   19.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   16.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   15.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   17.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   17.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986   16.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   15.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7792   15.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2363   18.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087   16.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0973   16.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   18.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4050   17.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774   16.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3588   15.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0678   14.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1944   17.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8027   16.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   14.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3334   16.8883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6078   14.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7968   17.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   17.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   15.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3815   16.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9898   16.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0550   18.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0804   17.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   15.6318    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7931   19.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7412   15.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   13.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   13.7609    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1194   16.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1512   14.4131    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3105   15.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925   15.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   17.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218   15.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   16.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585   16.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   15.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6111   17.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602   15.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382   16.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1353   15.2379    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   16.4114    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982   15.9436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   18.1264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539   16.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   15.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5020   16.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967   15.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574   16.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   15.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9844   16.3816    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  2  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
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 24 20  1  1  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 31 27  2  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 28  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35 21  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 18  1  4  0  0  0
 37 25  2  0  0  0  0
 38 17  1  4  0  0  0
 38 33  2  0  0  0  0
 39 22  2  0  0  0  0
 39 31  1  0  0  0  0
 40 22  1  0  0  0  0
 40 32  2  0  0  0  0
 41 23  2  0  0  0  0
 41 27  1  0  0  0  0
 42 23  1  0  0  0  0
 42 32  1  0  0  0  0
 34 42  1  1  0  0  0
 43 25  1  0  0  0  0
 44 26  2  0  0  0  0
 28 45  1  6  0  0  0
 30 46  1  6  0  0  0
 47 33  1  0  0  0  0
 55 20  1  0  0  0  0
 56 21  1  0  0  0  0
 57 24  1  0  0  0  0
 57 34  1  0  0  0  0
 29 58  1  1  0  0  0
 60 48  1  0  0  0  0
 60 49  1  0  0  0  0
 60 50  2  0  0  0  0
 60 58  1  0  0  0  0
 61 51  1  0  0  0  0
 61 52  2  0  0  0  0
 61 55  1  0  0  0  0
 61 59  1  0  0  0  0
 62 53  1  0  0  0  0
 62 54  2  0  0  0  0
 62 56  1  0  0  0  0
 62 59  1  0  0  0  0
 63 19  1  0  0  0  0
 63 26  1  0  0  0  0
 64  7  1  0  0  0  0
 65  8  1  0  0  0  0
 24 66  1  6  0  0  0
 28 67  1  1  0  0  0
 29 68  1  1  0  0  0
 30 69  1  6  0  0  0
 34 70  1  6  0  0  0
M  CHG  4  43  -1  47  -1  48  -1  49  -1
M  END


  Mrv1652306172221392D          

 70 72  0  0  1  0            999 V2000
   -7.2741   18.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   14.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842   15.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   18.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   17.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   17.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   16.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036   16.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   17.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   17.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   18.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   19.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235   19.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   19.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   19.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   16.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   15.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   17.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   17.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986   16.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   15.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7792   15.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2363   18.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087   16.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0973   16.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   18.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4050   17.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774   16.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3588   15.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0678   14.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1944   17.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8027   16.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   14.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3334   16.8883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6078   14.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7968   17.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   17.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   15.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3815   16.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9898   16.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0550   18.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0804   17.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   15.6318    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7931   19.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7412   15.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   13.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   13.7609    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1194   16.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1512   14.4131    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3105   15.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925   15.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   17.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218   15.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   16.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585   16.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   15.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6111   17.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602   15.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382   16.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1353   15.2379    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   16.4114    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982   15.9436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   18.1264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539   16.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   15.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5020   16.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967   15.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574   16.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   15.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9844   16.3816    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  2  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
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 24 20  1  1  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 31 27  2  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 28  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35 21  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 18  1  4  0  0  0
 37 25  2  0  0  0  0
 38 17  1  4  0  0  0
 38 33  2  0  0  0  0
 39 22  2  0  0  0  0
 39 31  1  0  0  0  0
 40 22  1  0  0  0  0
 40 32  2  0  0  0  0
 41 23  2  0  0  0  0
 41 27  1  0  0  0  0
 42 23  1  0  0  0  0
 42 32  1  0  0  0  0
 34 42  1  1  0  0  0
 43 25  1  0  0  0  0
 44 26  2  0  0  0  0
 28 45  1  6  0  0  0
 30 46  1  6  0  0  0
 47 33  1  0  0  0  0
 55 20  1  0  0  0  0
 56 21  1  0  0  0  0
 57 24  1  0  0  0  0
 57 34  1  0  0  0  0
 29 58  1  1  0  0  0
 60 48  1  0  0  0  0
 60 49  1  0  0  0  0
 60 50  2  0  0  0  0
 60 58  1  0  0  0  0
 61 51  1  0  0  0  0
 61 52  2  0  0  0  0
 61 55  1  0  0  0  0
 61 59  1  0  0  0  0
 62 53  1  0  0  0  0
 62 54  2  0  0  0  0
 62 56  1  0  0  0  0
 62 59  1  0  0  0  0
 63 19  1  0  0  0  0
 63 26  1  0  0  0  0
 64  7  1  0  0  0  0
 65  8  1  0  0  0  0
 24 66  1  6  0  0  0
 28 67  1  1  0  0  0
 29 68  1  1  0  0  0
 30 69  1  6  0  0  0
 34 70  1  6  0  0  0
M  CHG  4  43  -1  47  -1  48  -1  49  -1
M  END
> <DATABASE_ID>
MMDBc0055006

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCC)=C(/[H])CCCCCCCC(=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/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h7-8,22-24,28-30,34,45-46H,4-6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b8-7-/t24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
GIIFECKTWKZXGU-FJXLYLFVSA-J

> <FORMULA>
C35H56N7O17P3S

> <MOLECULAR_WEIGHT>
971.85

> <EXACT_MASS>
971.268819859

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
93.9425005980872

> <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-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z)-tetradec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanecarboximidate

> <JCHEM_LOGP>
-0.39047890036043253

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8864429258961048

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.819156882648989

> <JCHEM_PKA_STRONGEST_BASIC>
6.431293194740966

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
248.46310000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z)-tetradec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0     -13.578  34.709   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.765  26.716   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.437  28.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.066  34.418   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.562  32.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.050  32.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.546  31.217   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.033  30.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.025  32.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.529  33.545   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.521  34.709   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.025  36.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.017  37.328   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.505  37.037   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  35.582   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.560  30.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.065  28.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.032  32.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.472  33.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.171  31.508   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.609  28.888   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.721  29.487   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.841  33.691   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.683  31.217   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.048  30.344   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.489  35.291   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.023  32.487   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.865  30.013   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.336  29.822   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.593  26.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.496  32.039   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.898  31.434   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.081  26.851   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.156  31.525   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.601  27.724   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      27.621  33.091   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       1.544  31.799   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       5.577  28.306   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      26.845  30.539   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      24.248  29.934   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      24.369  33.881   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      22.550  32.178   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       1.040  29.179   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      -1.480  36.455   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.917  28.888   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.097  25.105   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.073  25.687   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0      17.023  29.984   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      17.082  26.904   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      15.513  28.414   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.359  29.122   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.941  32.147   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.294  28.753   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.966  30.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.163  30.344   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.122  28.597   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      19.807  32.269   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.592  28.474   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.138  30.926   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0      17.053  28.444   0.000  0.00  0.00           P+0
HETATM   61  P   UNK     0      14.650  30.635   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0      12.130  29.761   0.000  0.00  0.00           P+0
HETATM   63  S   UNK     0      -1.984  33.836   0.000  0.00  0.00           S+0
HETATM   64  H   UNK     0     -10.554  30.052   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.529  29.470   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      17.737  30.001   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      20.341  28.565   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      20.080  31.170   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.089  28.015   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      22.371  30.579   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   64                                                  
CONECT    8    7    9   65                                                  
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   26                                                       
CONECT   16   17   25                                                       
CONECT   17   16   38                                                       
CONECT   18   19   37                                                       
CONECT   19   18   63                                                       
CONECT   20   24   55                                                       
CONECT   21   35   56                                                       
CONECT   22   39   40                                                       
CONECT   23   41   42                                                       
CONECT   24   20   29   57   66                                             
CONECT   25   16   37   43                                                  
CONECT   26   15   44   63                                                  
CONECT   27   31   32   41                                                  
CONECT   28   29   34   45   67                                             
CONECT   29   24   28   58   68                                             
CONECT   30   33   35   46   69                                             
CONECT   31   27   36   39                                                  
CONECT   32   27   40   42                                                  
CONECT   33   30   38   47                                                  
CONECT   34   28   42   57   70                                             
CONECT   35    2    3   21   30                                             
CONECT   36   31                                                            
CONECT   37   18   25                                                       
CONECT   38   17   33                                                       
CONECT   39   22   31                                                       
CONECT   40   22   32                                                       
CONECT   41   23   27                                                       
CONECT   42   23   32   34                                                  
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   28                                                            
CONECT   46   30                                                            
CONECT   47   33                                                            
CONECT   48   60                                                            
CONECT   49   60                                                            
CONECT   50   60                                                            
CONECT   51   61                                                            
CONECT   52   61                                                            
CONECT   53   62                                                            
CONECT   54   62                                                            
CONECT   55   20   61                                                       
CONECT   56   21   62                                                       
CONECT   57   24   34                                                       
CONECT   58   29   60                                                       
CONECT   59   61   62                                                       
CONECT   60   48   49   50   58                                             
CONECT   61   51   52   55   59                                             
CONECT   62   53   54   56   59                                             
CONECT   63   19   26                                                       
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66   24                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   34                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

Synonyms

Value	Source
(9Z)-Myristoleoyl-coenzyme A(4-)	ChEBI
(Z)-Tetradec-9-enoyl-CoA(4-)	ChEBI
(Z)-Tetradec-9-enoyl-coenzyme A(4-)	ChEBI
cis-Tetradec-9-enoyl-CoA(4-)	ChEBI
cis-Tetradec-9-enoyl-coenzyme A(4-)	ChEBI
Myristoleoyl-CoA(4-)	ChEBI
Myristoleoyl-coenzyme A(4-)	ChEBI

Molecular Formula

C₃₅H₅₆N₇O₁₇P₃S

Average Mass

971.85

Monoisotopic Mass

971.268819859

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z)-tetradec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z)-tetradec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC)=C(/[H])CCCCCCCC(=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/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h7-8,22-24,28-30,34,45-46H,4-6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b8-7-/t24-,28-,29-,30+,34-/m1/s1

InChI Key

GIIFECKTWKZXGU-FJXLYLFVSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monounsaturated fatty acyl-CoA(4-) (CHEBI:65060 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-0.39	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	31	ChemAxon
Refractivity	248.46 m³·mol⁻¹	ChemAxon
Polarizability	93.94 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	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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	1

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

28532795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70678739

PDB ID

Not Available

ChEBI ID

65060

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 (9Z)-tetradecenoyl-CoA (MMDBc0055006)

MOL for #<Metabolite:0x00007f666db19bc8>

3D MOL for #<Metabolite:0x00007f666db19bc8>

3D SDF for #<Metabolite:0x00007f666db19bc8>

3D-SDF for #<Metabolite:0x00007f666db19bc8>

PDB for #<Metabolite:0x00007f666db19bc8>

3D PDB for #<Metabolite:0x00007f666db19bc8>

SMILES for #<Metabolite:0x00007f666db19bc8>

INCHI for #<Metabolite:0x00007f666db19bc8>

Structure for #<Metabolite:0x00007f666db19bc8>

3D Structure for #<Metabolite:0x00007f666db19bc8>