Human Metabolome Database: Showing metabocard for Heptadecanoyl CoA (HMDB0006497)

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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (172)transporters (1) Show 173 proteins XML

enzymes (172)transporters (1) Show 173 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 12:12:07 UTC

Update Date

2022-03-07 02:49:32 UTC

HMDB ID

HMDB0006497

Secondary Accession Numbers

HMDB06497

Metabolite Identification

Common Name

Heptadecanoyl CoA

Description

Heptadecanoyl CoA is an intermediate in lipid metabolism. The protein carnitine palmitoyltransferase II (mitochondrial) irreversibly transports heptadecanoate into the mitochondria. In the mitochondria, the enzyme acyl-CoA dehydrogenase [EC:1.3.99.3] catalyzes the irreversible catabolism of this metabolite to acetyl-CoA and propanoyl-CoA. In the cytosol, the enzyme carnitine O-palmitoyltransferase [EC:2.3.1.21] catalyzes the irreversible conversion of this metabolite to heptadecanoyl carnitine and the enzyme long-chain-fatty-acid-CoA ligase [EC:6.2.1.3] reversibly catalyzes the production of this metabolite from heptadecanoate. (BiGG database).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231220402D          

 66 68  0  0  1  0            999 V2000
   19.4960   -4.5341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190   -4.2028    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7933   -5.2255    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147   -5.0788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022   -6.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -4.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -6.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250   -5.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068   -3.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721   -3.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4615   -4.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -4.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771   -5.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678   -5.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096   -4.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2271   -6.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5515   -4.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778   -5.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7257   -4.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3340   -5.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5685   -4.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -7.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -9.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -7.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -8.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657  -10.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5637   -5.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4063   -5.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -5.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4333   -6.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7037   -5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9171   -6.9349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3719   -5.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -7.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   -8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -8.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -9.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3891   -5.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360   -4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -7.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1422   -5.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9346   -4.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6029   -3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1815   -3.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -4.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0522   -6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3560   -4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5132   -4.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0242   -3.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7601   -4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7773   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0919   -4.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8104   -5.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4455   -3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3387   -4.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1987   -3.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6704   -4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8670   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9174   -4.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2318   -4.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9849   -5.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6200   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2490   -4.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6533   -4.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8277   -5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0746   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  1 65  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 14 39  1  0  0  0  0
 41 16  1  6  0  0  0
 19 53  2  0  0  0  0
 20 63  2  0  0  0  0
 21 64  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 40  1  0  0  0  0
 25 37  1  0  0  0  0
 25 40  2  0  0  0  0
 26 37  1  0  0  0  0
 27 53  1  0  0  0  0
 27 60  1  0  0  0  0
 28 64  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 41 53  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 63  1  0  0  0  0
 60 61  1  0  0  0  0
 61 64  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

HMDB0006497
     RDKit          3D
Heptadecanoyl CoA
134136  0  0  0  0  0  0  0  0999 V2000
   11.9219    5.9196    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3524    5.0541   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9920    3.6901   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    2.8825    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4134    2.6147    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3173    1.8140    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516    0.4940    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553   -0.2861    2.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056   -1.5590    2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2582   -2.5306    1.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8214   -2.9756    2.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4139   -4.0241    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930   -3.6201   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -2.5510   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983   -3.1177   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -2.1386   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -2.8652   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -2.6136    0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392   -4.0214   -1.3438 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -3.9119   -2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -2.7359   -3.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -2.8216   -4.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -2.8510   -3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.7830   -1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -2.9875   -3.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -2.9393   -2.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -1.6650   -2.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -1.4978   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -2.4580   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -0.2593   -0.5973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3074    0.6889   -0.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.5069    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.4973    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.9930    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    0.8287    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    1.1079    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277    2.5641    1.5909 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3386    3.6475    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    2.9846    2.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    2.4883    1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108    1.2617    0.9167 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7287   -0.0444    1.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    1.1388   -0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6643    1.4201    0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9922    2.3761   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4540    2.5039   -0.5154 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0134    1.3083   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4050    1.5091   -0.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1390    0.3413   -1.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0476   -0.2799   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8431   -1.3644   -2.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4683   -1.4483   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3725   -2.3426   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8328   -3.4430   -1.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7874   -2.1153    0.6760 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3388   -1.0677    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4543   -0.1870    0.8779 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9916   -0.3486   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3684    1.8557    0.7000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5530    2.4489    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2150    2.8854    0.7064 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8534    4.1010    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6503    5.2419    1.6541 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.6609    6.6215    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1369    5.0482    2.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8559    5.2183    2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820    5.9956    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047    5.5648    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.9496   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2683    4.9995   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5469    5.5348   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0749    3.8102   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4846    3.1241   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371    1.9478   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3631    3.4056    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    3.6001    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8495    2.1255   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7842    2.3786    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2685    1.6517    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -0.1055    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    0.6117    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3795    0.3303    3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917   -0.4316    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7943   -1.3366    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6106   -2.0487    3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047   -3.4408    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2764   -2.1271    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8753   -3.4668    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680   -2.1048    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467   -4.4996    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61132  1  1
 65133  1  0
 66134  1  0
M  END


  Mrv0541 02231220402D          

 66 68  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0006497

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC(=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/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33+,37-/m1/s1

> <INCHI_KEY>
DRABUZIHHACUPI-DUPKZGIXSA-N

> <FORMULA>
C38H68N7O17P3S

> <MOLECULAR_WEIGHT>
1019.97

> <EXACT_MASS>
1019.360524011

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
102.53728556967704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(heptadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
-0.05071371296635225

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999998

> <JCHEM_REFRACTIVITY>
241.24890000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-[(2-{[2-(heptadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006497
     RDKit          3D
Heptadecanoyl CoA
134136  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   27  N   UNK     0      27.186 -10.189   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      32.492  -9.641   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      11.050 -10.453   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.142 -11.697   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.514 -10.932   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.045 -12.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.761 -10.029   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.110 -14.878   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.466 -15.648   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.110 -16.418   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.776 -17.188   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.126  -9.835   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.721  -9.206   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.442 -14.878   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.532 -10.464   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.411  -7.995   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      49.659  -7.093   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      47.005  -7.367   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.755  -8.429   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.497 -11.241   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      51.065  -7.721   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.758  -8.270   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.312  -6.818   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      44.352  -7.641   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.718  -7.447   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      43.105  -8.544   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.779  -9.561   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      54.965  -6.544   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      41.699  -7.915   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      56.371  -7.173   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.451  -8.818   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      57.618  -6.270   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      39.046  -8.189   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.433  -9.286   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.838  -9.915   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      59.024  -6.899   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.798  -9.093   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      31.086  -9.012   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      35.145  -9.367   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      33.739  -8.738   0.000  0.00  0.00           C+0
CONECT    1   63   65                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   13   15                                             
CONECT    4   11   14   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    3                                                            
CONECT   14    4   39                                                       
CONECT   15    3                                                            
CONECT   16   41                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   53                                                            
CONECT   20   63                                                            
CONECT   21   64                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   40                                                       
CONECT   25   37   40                                                       
CONECT   26   37                                                            
CONECT   27   53   60                                                       
CONECT   28   64   66                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   37                                                  
CONECT   37   25   26   36                                                  
CONECT   38   39   41   45   46                                             
CONECT   39   14   38                                                       
CONECT   40   24   25                                                       
CONECT   41   16   38   53                                                  
CONECT   42   43   44                                                       
CONECT   43   42   47                                                       
CONECT   44   42   48                                                       
CONECT   45   38                                                            
CONECT   46   38                                                            
CONECT   47   43   49                                                       
CONECT   48   44   50                                                       
CONECT   49   47   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   54                                                       
CONECT   52   50   55                                                       
CONECT   53   19   27   41                                                  
CONECT   54   51   56                                                       
CONECT   55   52   57                                                       
CONECT   56   54   58                                                       
CONECT   57   55   59                                                       
CONECT   58   56   62                                                       
CONECT   59   57   63                                                       
CONECT   60   27   61                                                       
CONECT   61   60   64                                                       
CONECT   62   58                                                            
CONECT   63    1   20   59                                                  
CONECT   64   21   28   61                                                  
CONECT   65    1   66                                                       
CONECT   66   28   65                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

COMPND    HMDB0006497
HETATM    1  C1  UNL     1      11.922   5.920   0.018  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.352   5.054  -1.059  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.992   3.690  -1.138  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.855   2.883   0.126  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.413   2.615   0.484  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.317   1.814   1.772  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.052   0.494   1.650  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.955  -0.286   2.961  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.706  -1.559   2.912  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.258  -2.531   1.896  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.821  -2.976   2.170  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.414  -4.024   1.175  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.393  -3.620  -0.247  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.365  -2.551  -0.580  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.998  -3.118  -0.250  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.887  -2.139  -0.600  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.617  -2.865  -0.231  1.00  0.00           C  
HETATM   18  O1  UNL     1       4.152  -2.614   0.880  1.00  0.00           O  
HETATM   19  S1  UNL     1       3.839  -4.021  -1.344  1.00  0.00           S  
HETATM   20  C18 UNL     1       4.530  -3.912  -2.969  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.022  -2.736  -3.763  1.00  0.00           C  
HETATM   22  N1  UNL     1       2.643  -2.822  -4.092  1.00  0.00           N  
HETATM   23  C20 UNL     1       1.533  -2.851  -3.243  1.00  0.00           C  
HETATM   24  O2  UNL     1       1.497  -2.783  -2.000  1.00  0.00           O  
HETATM   25  C21 UNL     1       0.186  -2.988  -3.913  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.920  -2.939  -2.950  1.00  0.00           C  
HETATM   27  N2  UNL     1      -0.995  -1.665  -2.258  1.00  0.00           N  
HETATM   28  C23 UNL     1      -2.077  -1.498  -1.344  1.00  0.00           C  
HETATM   29  O3  UNL     1      -2.880  -2.458  -1.187  1.00  0.00           O  
HETATM   30  C24 UNL     1      -2.283  -0.259  -0.597  1.00  0.00           C  
HETATM   31  O4  UNL     1      -1.307   0.689  -0.930  1.00  0.00           O  
HETATM   32  C25 UNL     1      -2.340  -0.507   0.883  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.476  -1.497   1.117  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.049  -0.993   1.453  1.00  0.00           C  
HETATM   35  C28 UNL     1      -2.798   0.829   1.509  1.00  0.00           C  
HETATM   36  O5  UNL     1      -4.071   1.108   0.964  1.00  0.00           O  
HETATM   37  P1  UNL     1      -4.628   2.564   1.591  1.00  0.00           P  
HETATM   38  O6  UNL     1      -4.339   3.647   0.549  1.00  0.00           O  
HETATM   39  O7  UNL     1      -3.796   2.985   2.990  1.00  0.00           O  
HETATM   40  O8  UNL     1      -6.312   2.488   1.841  1.00  0.00           O  
HETATM   41  P2  UNL     1      -7.011   1.262   0.917  1.00  0.00           P  
HETATM   42  O9  UNL     1      -6.729  -0.044   1.636  1.00  0.00           O  
HETATM   43  O10 UNL     1      -6.218   1.139  -0.583  1.00  0.00           O  
HETATM   44  O11 UNL     1      -8.664   1.420   0.718  1.00  0.00           O  
HETATM   45  C29 UNL     1      -8.992   2.376  -0.257  1.00  0.00           C  
HETATM   46  C30 UNL     1     -10.454   2.504  -0.515  1.00  0.00           C  
HETATM   47  O12 UNL     1     -11.013   1.308  -0.984  1.00  0.00           O  
HETATM   48  C31 UNL     1     -12.405   1.509  -0.768  1.00  0.00           C  
HETATM   49  N3  UNL     1     -13.139   0.341  -1.103  1.00  0.00           N  
HETATM   50  C32 UNL     1     -13.048  -0.280  -2.286  1.00  0.00           C  
HETATM   51  N4  UNL     1     -13.843  -1.364  -2.306  1.00  0.00           N  
HETATM   52  C33 UNL     1     -14.468  -1.448  -1.101  1.00  0.00           C  
HETATM   53  C34 UNL     1     -15.372  -2.343  -0.578  1.00  0.00           C  
HETATM   54  N5  UNL     1     -15.833  -3.443  -1.317  1.00  0.00           N  
HETATM   55  N6  UNL     1     -15.787  -2.115   0.676  1.00  0.00           N  
HETATM   56  C35 UNL     1     -15.339  -1.068   1.381  1.00  0.00           C  
HETATM   57  N7  UNL     1     -14.454  -0.187   0.878  1.00  0.00           N  
HETATM   58  C36 UNL     1     -13.992  -0.349  -0.375  1.00  0.00           C  
HETATM   59  C37 UNL     1     -12.368   1.856   0.700  1.00  0.00           C  
HETATM   60  O13 UNL     1     -13.553   2.449   1.125  1.00  0.00           O  
HETATM   61  C38 UNL     1     -11.215   2.885   0.706  1.00  0.00           C  
HETATM   62  O14 UNL     1     -11.853   4.101   0.432  1.00  0.00           O  
HETATM   63  P3  UNL     1     -11.650   5.242   1.654  1.00  0.00           P  
HETATM   64  O15 UNL     1     -11.661   6.621   0.996  1.00  0.00           O  
HETATM   65  O16 UNL     1     -10.137   5.048   2.387  1.00  0.00           O  
HETATM   66  O17 UNL     1     -12.856   5.218   2.808  1.00  0.00           O  
HETATM   67  H1  UNL     1      11.182   5.996   0.858  1.00  0.00           H  
HETATM   68  H2  UNL     1      12.905   5.565   0.377  1.00  0.00           H  
HETATM   69  H3  UNL     1      12.038   6.950  -0.387  1.00  0.00           H  
HETATM   70  H4  UNL     1      10.268   4.999  -0.953  1.00  0.00           H  
HETATM   71  H5  UNL     1      11.547   5.535  -2.065  1.00  0.00           H  
HETATM   72  H6  UNL     1      13.075   3.810  -1.351  1.00  0.00           H  
HETATM   73  H7  UNL     1      11.485   3.124  -1.971  1.00  0.00           H  
HETATM   74  H8  UNL     1      12.437   1.948  -0.035  1.00  0.00           H  
HETATM   75  H9  UNL     1      12.363   3.406   0.969  1.00  0.00           H  
HETATM   76  H10 UNL     1       9.901   3.600   0.680  1.00  0.00           H  
HETATM   77  H11 UNL     1       9.850   2.126  -0.320  1.00  0.00           H  
HETATM   78  H12 UNL     1      10.784   2.379   2.610  1.00  0.00           H  
HETATM   79  H13 UNL     1       9.268   1.652   2.031  1.00  0.00           H  
HETATM   80  H14 UNL     1      10.549  -0.106   0.871  1.00  0.00           H  
HETATM   81  H15 UNL     1      12.134   0.612   1.454  1.00  0.00           H  
HETATM   82  H16 UNL     1      11.380   0.330   3.808  1.00  0.00           H  
HETATM   83  H17 UNL     1       9.892  -0.432   3.156  1.00  0.00           H  
HETATM   84  H18 UNL     1      12.794  -1.337   2.775  1.00  0.00           H  
HETATM   85  H19 UNL     1      11.611  -2.049   3.918  1.00  0.00           H  
HETATM   86  H20 UNL     1      11.905  -3.441   1.856  1.00  0.00           H  
HETATM   87  H21 UNL     1      11.276  -2.127   0.852  1.00  0.00           H  
HETATM   88  H22 UNL     1       9.875  -3.467   3.179  1.00  0.00           H  
HETATM   89  H23 UNL     1       9.168  -2.105   2.218  1.00  0.00           H  
HETATM   90  H24 UNL     1       8.447  -4.500   1.483  1.00  0.00           H  
HETATM   91  H25 UNL     1      10.167  -4.858   1.267  1.00  0.00           H  
HETATM   92  H26 UNL     1       9.131  -4.517  -0.851  1.00  0.00           H  
HETATM   93  H27 UNL     1      10.391  -3.269  -0.568  1.00  0.00           H  
HETATM   94  H28 UNL     1       8.372  -2.367  -1.668  1.00  0.00           H  
HETATM   95  H29 UNL     1       8.545  -1.662   0.046  1.00  0.00           H  
HETATM   96  H30 UNL     1       6.867  -3.376   0.804  1.00  0.00           H  
HETATM   97  H31 UNL     1       6.823  -4.014  -0.897  1.00  0.00           H  
HETATM   98  H32 UNL     1       5.942  -1.193  -0.051  1.00  0.00           H  
HETATM   99  H33 UNL     1       5.945  -1.986  -1.689  1.00  0.00           H  
HETATM  100  H34 UNL     1       5.650  -3.905  -2.957  1.00  0.00           H  
HETATM  101  H35 UNL     1       4.282  -4.822  -3.590  1.00  0.00           H  
HETATM  102  H36 UNL     1       4.173  -1.786  -3.168  1.00  0.00           H  
HETATM  103  H37 UNL     1       4.658  -2.560  -4.670  1.00  0.00           H  
HETATM  104  H38 UNL     1       2.468  -2.877  -5.176  1.00  0.00           H  
HETATM  105  H39 UNL     1       0.114  -2.173  -4.677  1.00  0.00           H  
HETATM  106  H40 UNL     1       0.143  -3.992  -4.428  1.00  0.00           H  
HETATM  107  H41 UNL     1      -0.819  -3.757  -2.199  1.00  0.00           H  
HETATM  108  H42 UNL     1      -1.908  -3.071  -3.463  1.00  0.00           H  
HETATM  109  H43 UNL     1      -0.327  -0.891  -2.378  1.00  0.00           H  
HETATM  110  H44 UNL     1      -3.251   0.174  -0.915  1.00  0.00           H  
HETATM  111  H45 UNL     1      -0.836   1.031  -0.156  1.00  0.00           H  
HETATM  112  H46 UNL     1      -4.256  -1.315   0.372  1.00  0.00           H  
HETATM  113  H47 UNL     1      -3.045  -2.512   1.096  1.00  0.00           H  
HETATM  114  H48 UNL     1      -3.889  -1.373   2.151  1.00  0.00           H  
HETATM  115  H49 UNL     1      -0.398  -0.133   1.737  1.00  0.00           H  
HETATM  116  H50 UNL     1      -1.244  -1.581   2.377  1.00  0.00           H  
HETATM  117  H51 UNL     1      -0.467  -1.588   0.716  1.00  0.00           H  
HETATM  118  H52 UNL     1      -2.830   0.669   2.589  1.00  0.00           H  
HETATM  119  H53 UNL     1      -2.109   1.654   1.274  1.00  0.00           H  
HETATM  120  H54 UNL     1      -3.888   3.938   3.228  1.00  0.00           H  
HETATM  121  H55 UNL     1      -5.900   0.228  -0.776  1.00  0.00           H  
HETATM  122  H56 UNL     1      -8.445   2.057  -1.185  1.00  0.00           H  
HETATM  123  H57 UNL     1      -8.526   3.334   0.084  1.00  0.00           H  
HETATM  124  H58 UNL     1     -10.562   3.237  -1.359  1.00  0.00           H  
HETATM  125  H59 UNL     1     -12.689   2.419  -1.340  1.00  0.00           H  
HETATM  126  H60 UNL     1     -12.432   0.015  -3.134  1.00  0.00           H  
HETATM  127  H61 UNL     1     -15.180  -4.069  -1.877  1.00  0.00           H  
HETATM  128  H62 UNL     1     -16.843  -3.716  -1.362  1.00  0.00           H  
HETATM  129  H63 UNL     1     -15.663  -0.851   2.417  1.00  0.00           H  
HETATM  130  H64 UNL     1     -12.030   1.031   1.333  1.00  0.00           H  
HETATM  131  H65 UNL     1     -13.671   2.207   2.077  1.00  0.00           H  
HETATM  132  H66 UNL     1     -10.665   2.872   1.649  1.00  0.00           H  
HETATM  133  H67 UNL     1      -9.433   5.308   1.750  1.00  0.00           H  
HETATM  134  H68 UNL     1     -12.895   4.362   3.314  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8   80   81
CONECT    8    9   82   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21  100  101
CONECT   21   22  102  103
CONECT   22   23  104
CONECT   23   24   24   25
CONECT   25   26  105  106
CONECT   26   27  107  108
CONECT   27   28  109
CONECT   28   29   29   30
CONECT   30   31   32  110
CONECT   31  111
CONECT   32   33   34   35
CONECT   33  112  113  114
CONECT   34  115  116  117
CONECT   35   36  118  119
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  120
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  121
CONECT   44   45
CONECT   45   46  122  123
CONECT   46   47   61  124
CONECT   47   48
CONECT   48   49   59  125
CONECT   49   50   58
CONECT   50   51   51  126
CONECT   51   52
CONECT   52   53   53   58
CONECT   53   54   55
CONECT   54  127  128
CONECT   55   56   56
CONECT   56   57  129
CONECT   57   58   58
CONECT   59   60   61  130
CONECT   60  131
CONECT   61   62  132
CONECT   62   63
CONECT   63   64   64   65   66
CONECT   65  133
CONECT   66  134
END

HMDB0006497
     RDKit          3D
Heptadecanoyl CoA
134136  0  0  0  0  0  0  0  0999 V2000
   11.9219    5.9196    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3524    5.0541   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9920    3.6901   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    2.8825    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4134    2.6147    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3173    1.8140    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516    0.4940    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553   -0.2861    2.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056   -1.5590    2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2582   -2.5306    1.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8214   -2.9756    2.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4139   -4.0241    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930   -3.6201   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -2.5510   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983   -3.1177   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -2.1386   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -2.8652   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -2.6136    0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392   -4.0214   -1.3438 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -3.9119   -2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -2.7359   -3.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -2.8216   -4.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -2.8510   -3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.7830   -1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -2.9875   -3.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -2.9393   -2.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -1.6650   -2.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -1.4978   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -2.4580   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -0.2593   -0.5973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3074    0.6889   -0.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.5069    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.4973    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.9930    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    0.8287    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    1.1079    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277    2.5641    1.5909 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3386    3.6475    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    2.9846    2.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    2.4883    1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108    1.2617    0.9167 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7287   -0.0444    1.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    1.1388   -0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6643    1.4201    0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9922    2.3761   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4540    2.5039   -0.5154 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0134    1.3083   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4050    1.5091   -0.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1390    0.3413   -1.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0476   -0.2799   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8431   -1.3644   -2.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4683   -1.4483   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3725   -2.3426   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8328   -3.4430   -1.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7874   -2.1153    0.6760 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3388   -1.0677    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4543   -0.1870    0.8779 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9916   -0.3486   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3684    1.8557    0.7000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5530    2.4489    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2150    2.8854    0.7064 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8534    4.1010    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6503    5.2419    1.6541 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.6609    6.6215    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1369    5.0482    2.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8559    5.2183    2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820    5.9956    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047    5.5648    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.9496   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2683    4.9995   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5469    5.5348   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0749    3.8102   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4846    3.1241   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371    1.9478   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3631    3.4056    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    3.6001    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8495    2.1255   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7842    2.3786    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2685    1.6517    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -0.1055    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    0.6117    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3795    0.3303    3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917   -0.4316    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7943   -1.3366    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6106   -2.0487    3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047   -3.4408    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2764   -2.1271    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8753   -3.4668    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680   -2.1048    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467   -4.4996    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1668   -4.8584    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -4.5173   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911   -3.2693   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -2.3668   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450   -1.6624    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   -3.3758    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235   -4.0137   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -1.1925   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.9859   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497   -3.9046   -2.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -4.8223   -3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -1.7857   -3.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -2.5602   -4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -2.8769   -5.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.1728   -4.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -3.9917   -4.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -3.7570   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -3.0707   -3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -0.8907   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    0.1738   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    1.0313   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562   -1.3154    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -2.5122    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4672   -1.5883    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    0.6692    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8875    3.9377    3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8950    4.3624    3.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Heptadecanoyl-coenzyme A	ChEBI
Heptadecanoate	HMDB
Heptadecanoic acid	HMDB
Heptadecanoic acid CoA	HMDB
Heptadecanoyl coenzyme A	HMDB
Heptadecanoyl-CoA	HMDB
Heptadecyl-CoA	HMDB
Heptadecyl-coenzyme A	HMDB
Margaric acid CoA	HMDB
Margaroyl coenzyme A	HMDB
N-Heptadecanoate	HMDB
N-Heptadecanoic acid	HMDB
N-Heptadecanoic acid coenzyme A	HMDB
S-Heptadecanoate	HMDB
S-Heptadecanoate coenzyme A	HMDB
S-Heptadecanoate-coenzyme A	HMDB
S-Heptadecanoic acid	HMDB
S-Heptadecanoyl CoA	HMDB
S-Heptadecanoyl coenzyme A	HMDB

Chemical Formula

C₃₈H₆₈N₇O₁₇P₃S

Average Molecular Weight

1019.97

Monoisotopic Molecular Weight

1019.360524011

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(heptadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-[(2-{[2-(heptadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

3546-17-6

SMILES

CCCCCCCCCCCCCCCCC(=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/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33+,37-/m1/s1

InChI Key

DRABUZIHHACUPI-DUPKZGIXSA-N

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