Showing metabocard for 3-Hydroxytetradecanoyl-CoA (MMDBc0057117)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-10-17 17:54:19 UTC
Update Date2022-10-17 17:54:19 UTC
Metabolite IDMMDBc0057117
Metabolite Identification
Common Name3-Hydroxytetradecanoyl-CoA
Description3-hydroxytetradecanoyl-CoA(4-), also known as 3-hydroxymyristoyl-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 3-hydroxytetradecanoyl-CoA(4-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecec2bb098>


  Mrv1652310172219542D          

 64 66  0  0  1  0            999 V2000
   25.4463    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1607    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8752    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5897    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3041    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0186    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7331    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4475    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1620    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8765    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5910    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3054    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3054    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0199    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7344    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7344    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4488    2.6179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.1633    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8778    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5923    2.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3067    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3067    3.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0212    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7357    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4501    2.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.1646    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1646    3.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8791    2.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.8791    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5936    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0061    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1811    3.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3080    3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0225    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7370    3.0304    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   45.1495    2.3159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   44.3245    3.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4514    3.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.1659    3.0304    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   45.7534    2.3159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   46.5784    3.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.8804    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.5949    3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3093    2.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   49.0630    2.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.6150    2.3403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   49.2025    1.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   49.5381    0.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.3956    1.7974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   47.7825    1.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.9978    1.5003    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   47.2528    2.2849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   46.7429    0.7157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   46.2132    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.4355    2.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.8480    3.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6550    2.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.7412    2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4087    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1623    1.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.3224    0.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.5687    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9013    0.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.9875    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 46 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 55 64  1  0  0  0  0
 58 64  1  0  0  0  0
M  CHG  4  36  -1  40  -1  52  -1  53  -1
M  END
Download

3D MOL for #<Metabolite:0x00007fecec2bb098>

Download
3D SDF for #<Metabolite:0x00007fecec2bb098>

  Mrv1652310172219542D          

 64 66  0  0  1  0            999 V2000
   25.4463    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1607    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8752    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5897    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3041    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0186    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7331    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4475    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1620    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8765    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5910    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3054    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3054    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0199    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7344    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7344    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4488    2.6179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.1633    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8778    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5923    2.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3067    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3067    3.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0212    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7357    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4501    2.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.1646    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1646    3.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8791    2.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.8791    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5936    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0061    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1811    3.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3080    3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0225    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7370    3.0304    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   45.1495    2.3159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   44.3245    3.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4514    3.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.1659    3.0304    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   45.7534    2.3159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   46.5784    3.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.8804    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.5949    3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3093    2.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   49.0630    2.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.6150    2.3403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   49.2025    1.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   49.5381    0.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.3956    1.7974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   47.7825    1.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.9978    1.5003    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   47.2528    2.2849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   46.7429    0.7157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   46.2132    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.4355    2.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.8480    3.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6550    2.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.7412    2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4087    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1623    1.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.3224    0.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.5687    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9013    0.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.9875    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 46 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 55 64  1  0  0  0  0
 58 64  1  0  0  0  0
M  CHG  4  36  -1  40  -1  52  -1  53  -1
M  END
> <DATABASE_ID>
MMDBc0057117

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23?,24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
OXBHKMHNDGRDCZ-JIFARLPCSA-J

> <FORMULA>
C35H58N7O18P3S

> <MOLECULAR_WEIGHT>
989.86

> <EXACT_MASS>
989.279384543

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
95.46325767555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxytetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
-1.5216390181479618

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
395.1799999999999

> <JCHEM_REFRACTIVITY>
224.4746

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxytetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecec2bb098>
Download
PDB for #<Metabolite:0x00007fecec2bb098>
HEADER    PROTEIN                                 17-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-OCT-22         0                                  
HETATM    1  C   UNK     0      47.500   4.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.833   4.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.167   4.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      51.501   4.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      52.834   4.887   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      54.168   4.117   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      55.502   4.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      56.835   4.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      58.169   4.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      59.503   4.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      60.836   4.887   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      62.170   4.117   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      62.170   2.577   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      63.504   4.887   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      64.837   4.117   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      64.837   2.577   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      66.171   4.887   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      67.505   4.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      68.839   4.887   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      70.172   4.117   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      71.506   4.887   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      71.506   6.427   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      72.840   4.117   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      74.173   4.887   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      75.507   4.117   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      76.841   4.887   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      76.841   6.427   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      78.174   4.117   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      78.174   2.577   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      79.508   4.887   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      80.278   3.553   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      78.738   6.220   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      80.842   5.657   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      82.175   4.887   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      83.509   5.657   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      84.279   4.323   0.000  0.00  0.00           O-1
HETATM   37  O   UNK     0      82.739   6.990   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      84.843   6.427   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      86.176   5.657   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      85.406   4.323   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      86.946   6.990   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      87.510   4.887   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      88.844   5.657   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      90.177   4.887   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      91.584   5.513   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      92.615   4.369   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      91.845   3.035   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      92.471   1.628   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      90.338   3.355   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      89.194   2.325   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      87.729   2.801   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      88.205   4.265   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      87.253   1.336   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0      86.265   3.276   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      94.146   4.530   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      94.916   5.863   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      96.423   5.543   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      96.584   4.012   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      97.829   3.106   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      99.236   3.733   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      97.669   1.575   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      96.262   0.948   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      95.016   1.854   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      95.177   3.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   44   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   46   56   64                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   64                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   55   58                                                  
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

Download
3D PDB for #<Metabolite:0x00007fecec2bb098>
Download
SMILES for #<Metabolite:0x00007fecec2bb098>
CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12
Download
INCHI for #<Metabolite:0x00007fecec2bb098>
InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23?,24-,28-,29-,30+,34-/m1/s1
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Synonyms
ValueSource
3-Hydroxymyristoyl-CoA(4-)ChEBI
3-Hydroxymyristoyl-coenzyme A(4-)ChEBI
3-Hydroxytetradecanoyl-CoAChEBI
3-Hydroxytetradecanoyl-coenzyme A(4-)ChEBI
Molecular FormulaC35H58N7O18P3S
Average Mass989.86
Monoisotopic Mass989.279384543
IUPAC Name(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxytetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate
Traditional Name(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxytetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23?,24-,28-,29-,30+,34-/m1/s1
InChI KeyOXBHKMHNDGRDCZ-JIFARLPCSA-J