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Showing metabocard for 2S,6R,10R,14-tetramethylpentadecanoyl-CoA (HMDB0062233)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:35:51 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062233
Secondary Accession Numbers
  • HMDB62233
Metabolite Identification
Common Name2S,6R,10R,14-tetramethylpentadecanoyl-CoA
Description2S,6R,10R,14-tetramethylpentadecanoyl-CoA is classified as a member of the Long-chain fatty acyl CoAs. Long-chain fatty acyl CoAs are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. 2S,6R,10R,14-tetramethylpentadecanoyl-CoA is considered to be slightly soluble (in water) and acidic. 2S,6R,10R,14-tetramethylpentadecanoyl-CoA is a fatty ester lipid molecule
Structure
Data?1563866283
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062233 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)


  Mrv1652303161704352D          

 76 78  0  0  1  0            999 V2000
   22.6646  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3790  -12.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3790  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6646  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9501  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2356  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5212  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8067  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5212  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0935  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8080  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5225  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -12.4896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5225  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9514  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6659  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3803  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0948  -12.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3803  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.0948  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8093  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8093  -11.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5238  -12.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2382  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9527  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6672  -12.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3816  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3816  -13.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0961  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8106  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5251  -12.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2395  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2395  -13.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -12.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.9540  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -12.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7790  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1290  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -10.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -10.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685   -9.1896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.4935   -9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8435   -9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685   -8.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3829   -7.9521    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.7954   -8.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9704   -7.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0974   -7.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0974   -6.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8119   -6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.8551   -7.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.8981   -5.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7051   -5.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.5290   -5.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.0406   -4.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.6281   -3.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1802   -3.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9339   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6875   -3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7738   -2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.3550   -3.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2687   -4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5151   -4.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8476   -4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1176   -6.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4132   -6.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.9381   -6.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5656   -6.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3940   -5.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.7371   -7.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1240   -7.9967    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   39.5720   -7.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6760   -8.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5109   -8.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  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
  7  9  1  0  0  0  0
  2 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
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  1  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
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 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 57 66  1  0  0  0  0
 60 66  1  0  0  0  0
 55 67  1  0  0  0  0
 67 68  1  0  0  0  0
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 67 70  1  0  0  0  0
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 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  2  0  0  0  0
M  END
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3D MOL for HMDB0062233 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

HMDB0062233
     RDKit          3D
2S,6R,10R,14-tetramethylpentadecanoyl-CoA
140142  0  0  0  0  0  0  0  0999 V2000
   17.4360    0.1893    2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3098    0.2811    3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2819   -0.9054    4.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0076    0.5646    2.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6342   -0.5253    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2959   -0.1871    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888   -1.2887    0.0594 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8915   -2.5980    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6481   -1.0849   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6353    0.1700   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956    0.4010   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0924    0.5250   -1.5217 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5970   -0.6434   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292    1.7433   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818    1.8255    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    1.9649   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    2.0762   -0.2210 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8194    0.9300    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    2.3891   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    3.4682   -1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    1.4049   -2.6670 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.3381   -2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.9783   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -0.7221   -2.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -0.1941   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.0425   -2.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    0.2859   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -0.1989   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.3135   -1.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    0.4662   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    0.0857    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389    1.0305   -2.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6367    2.1776   -1.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    0.0564   -2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696    0.7867   -3.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -1.0723   -3.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -0.4435   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993    0.6401   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7958    0.2271   -0.2809 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9645   -0.3316   -1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688    1.6293    0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3279   -0.9406    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0102   -0.6000    2.3264 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1089    0.3878    3.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1057   -2.0382    3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5351    0.0599    2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5509   -0.8170    2.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9125   -0.2343    2.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2177    0.2302    1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5757    0.4893    1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.2448    0.9449    0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7454    2.2061   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3126    2.2987   -1.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1941    1.1385   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6098    0.7163   -3.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2998    1.6108   -4.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3190   -0.5533   -3.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6604   -1.3752   -2.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2638   -0.9602   -1.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5249    0.3034   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0696   -0.8866    1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3091   -0.8264    2.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9781   -1.2321    2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5002   -0.8875    3.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5357   -2.2012    4.9783 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.7086   -2.0935    5.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5845   -3.6659    4.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1282   -2.2024    5.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7979   -0.8560    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1325    0.6116    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3272    0.7870    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5367    1.1742    3.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6572   -0.6812    5.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3463   -1.1080    4.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9305   -1.7873    3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1433    1.4957    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1853    0.7614    3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8189   -1.3752   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7685   -3.2598    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0061   -3.1996    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7492   -2.4619    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5112   -1.9516   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7905    1.0821   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062233 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)


  Mrv1652303161704352D          

 76 78  0  0  1  0            999 V2000
   22.6646  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3790  -12.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3790  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6646  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9501  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2356  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5212  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8067  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5212  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0935  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8080  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5225  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -12.4896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5225  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9514  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6659  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3803  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0948  -12.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3803  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.0948  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8093  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8093  -11.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5238  -12.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2382  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9527  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6672  -12.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3816  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3816  -13.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0961  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8106  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5251  -12.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2395  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2395  -13.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -12.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.9540  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -12.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1290  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -10.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -10.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685   -9.1896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.4935   -9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8435   -9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685   -8.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3829   -7.9521    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.7954   -8.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9704   -7.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0974   -7.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0974   -6.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8119   -6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.8551   -7.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.8981   -5.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7051   -5.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.5290   -5.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.0406   -4.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.6281   -3.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1802   -3.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9339   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6875   -3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7738   -2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.3550   -3.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2687   -4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5151   -4.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8476   -4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1176   -6.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4132   -6.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.9381   -6.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5656   -6.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3940   -5.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.7371   -7.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1240   -7.9967    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   39.5720   -7.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6760   -8.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5109   -8.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 57 66  1  0  0  0  0
 60 66  1  0  0  0  0
 55 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 52 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062233

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]([H])(C)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26-,27-,28+,29-,32?,33?,34+,38-/m1/s1

> <INCHI_KEY>
XYJPSQPVCBNZHT-GPUGWENXSA-N

> <FORMULA>
C40H72N7O17P3S

> <MOLECULAR_WEIGHT>
1048.03

> <EXACT_MASS>
1047.391826054

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
103.34416599221777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,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-{[(2S,6R,10R)-2,6,10,14-tetramethylpentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
1.8208230193246142

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8866247930845428

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191740361636848

> <JCHEM_PKA_STRONGEST_BASIC>
6.416624377627376

> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996

> <JCHEM_REFRACTIVITY>
251.31060000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,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-{[(2S,6R,10R)-2,6,10,14-tetramethylpentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062233 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

HMDB0062233
     RDKit          3D
2S,6R,10R,14-tetramethylpentadecanoyl-CoA
140142  0  0  0  0  0  0  0  0999 V2000
   17.4360    0.1893    2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3098    0.2811    3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2819   -0.9054    4.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0076    0.5646    2.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6342   -0.5253    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2959   -0.1871    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888   -1.2887    0.0594 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8915   -2.5980    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6481   -1.0849   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6353    0.1700   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956    0.4010   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0924    0.5250   -1.5217 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5970   -0.6434   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292    1.7433   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818    1.8255    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    1.9649   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    2.0762   -0.2210 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8194    0.9300    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    2.3891   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    3.4682   -1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    1.4049   -2.6670 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.3381   -2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.9783   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -0.7221   -2.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -0.1941   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.0425   -2.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    0.2859   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -0.1989   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.3135   -1.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    0.4662   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    0.0857    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389    1.0305   -2.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6367    2.1776   -1.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    0.0564   -2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696    0.7867   -3.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -1.0723   -3.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -0.4435   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993    0.6401   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7958    0.2271   -0.2809 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9645   -0.3316   -1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688    1.6293    0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3279   -0.9406    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0102   -0.6000    2.3264 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1089    0.3878    3.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1057   -2.0382    3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5351    0.0599    2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5509   -0.8170    2.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9125   -0.2343    2.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2177    0.2302    1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5757    0.4893    1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.2448    0.9449    0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7454    2.2061   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3126    2.2987   -1.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1941    1.1385   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6098    0.7163   -3.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2998    1.6108   -4.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3190   -0.5533   -3.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6604   -1.3752   -2.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2638   -0.9602   -1.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5249    0.3034   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0696   -0.8866    1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3091   -0.8264    2.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9781   -1.2321    2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5002   -0.8875    3.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5357   -2.2012    4.9783 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.7086   -2.0935    5.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5845   -3.6659    4.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1282   -2.2024    5.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7979   -0.8560    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1325    0.6116    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3272    0.7870    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5367    1.1742    3.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6572   -0.6812    5.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3463   -1.1080    4.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9305   -1.7873    3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1433    1.4957    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1853    0.7614    3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5144   -1.4616    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4226   -0.6527    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    0.7938    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044   -0.1274    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8189   -1.3752   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7685   -3.2598    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0061   -3.1996    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7492   -2.4619    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5112   -1.9516   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8594   -1.1209    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7905    1.0821   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5357    0.1607   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5858    1.2644   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2879   -0.4817   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251    0.7089   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109   -1.6114   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -0.7968   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.5784    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734    2.6827   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7756    1.6312    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098    1.0160    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225    2.7595    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102    1.2275   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518    2.9607   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    2.9702    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    1.0037    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -0.0715    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    1.0036    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939   -0.6232   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -0.7874   -3.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -2.0961   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.5969   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    0.4106   -3.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    1.4007   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -0.0515    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.3064   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303    0.1303    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -0.8058    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    1.3962   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552    2.4810   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906    1.8407   -3.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184    0.3075   -4.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363    0.7903   -4.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -0.7776   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -2.0274   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -1.2463   -4.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5347   -1.1647   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -1.0099   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029    2.3661    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9130   -1.8228    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4271   -1.7596    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4323   -1.1247    3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9531    0.6653    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.9225   -0.3682    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6783   -2.2756    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1323   -3.5960    3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0157   -1.2750    6.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 24 25  2  3
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 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 65 68  1  0
 63 48  1  0
 60 51  1  0
 60 54  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
  3 73  1  0
  3 74  1  0
  3 75  1  0
  4 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  6 81  1  0
  7 82  1  6
  8 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
  9 87  1  0
 10 88  1  0
 10 89  1  0
 11 90  1  0
 11 91  1  0
 12 92  1  6
 13 93  1  0
 13 94  1  0
 13 95  1  0
 14 96  1  0
 14 97  1  0
 15 98  1  0
 15 99  1  0
 16100  1  0
 16101  1  0
 17102  1  1
 18103  1  0
 18104  1  0
 18105  1  0
 22106  1  0
 22107  1  0
 23108  1  0
 23109  1  0
 26110  1  0
 27111  1  0
 27112  1  0
 28113  1  0
 28114  1  0
 31115  1  0
 32116  1  6
 33117  1  0
 35118  1  0
 35119  1  0
 35120  1  0
 36121  1  0
 36122  1  0
 36123  1  0
 37124  1  0
 37125  1  0
 41126  1  0
 45127  1  0
 47128  1  0
 47129  1  0
 48130  1  1
 50131  1  1
 52132  1  0
 56133  1  0
 56134  1  0
 58135  1  0
 61136  1  0
 62137  1  0
 63138  1  0
 67139  1  0
 68140  1  0
M  END
Download

PDB for HMDB0062233 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0      42.307 -24.084   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      43.641 -23.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.641 -24.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.307 -22.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.974 -23.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.640 -22.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.306 -23.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.972 -22.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.306 -24.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.975 -22.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.308 -23.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.642 -22.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.976 -23.314   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      47.642 -24.084   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      48.976 -24.854   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.309 -22.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.643 -23.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.977 -22.544   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      54.310 -23.314   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      52.977 -24.084   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      54.310 -24.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      55.644 -22.544   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      55.644 -21.004   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      56.978 -23.314   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      58.311 -22.544   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      59.645 -23.314   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      60.979 -22.544   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      62.312 -23.314   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      62.312 -24.854   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      63.646 -22.544   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      64.980 -23.314   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      66.313 -22.544   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      67.647 -23.314   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      67.647 -24.854   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      68.981 -22.544   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      68.981 -24.084   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      70.314 -23.314   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      68.981 -21.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      70.521 -21.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      67.441 -21.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      68.981 -19.464   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      70.314 -18.694   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      70.314 -17.154   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      71.854 -17.154   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      68.774 -17.154   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      70.314 -15.614   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      71.648 -14.844   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      72.418 -16.178   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      70.878 -13.510   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      72.982 -14.074   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      72.982 -12.534   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      74.316 -11.764   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      74.396 -13.302   0.000  0.00  0.00           H+0
HETATM   54  O   UNK     0      74.476 -10.232   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      75.983  -9.912   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      77.521  -9.832   0.000  0.00  0.00           H+0
HETATM   57  N   UNK     0      76.609  -8.505   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      75.839  -7.172   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      76.870  -6.027   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      78.277  -6.654   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      79.683  -6.027   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      79.844  -4.496   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      80.929  -6.932   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      80.768  -8.464   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      79.361  -9.090   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      78.116  -8.185   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      76.753 -11.246   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      77.305 -12.684   0.000  0.00  0.00           H+0
HETATM   69  O   UNK     0      78.284 -11.407   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      75.722 -12.390   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      75.402 -10.884   0.000  0.00  0.00           H+0
HETATM   72  O   UNK     0      76.043 -13.897   0.000  0.00  0.00           O+0
HETATM   73  P   UNK     0      74.898 -14.927   0.000  0.00  0.00           P+0
HETATM   74  O   UNK     0      73.868 -13.783   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      75.929 -16.072   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      73.754 -15.958   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54   70                                             
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57   67                                             
CONECT   56   55                                                            
CONECT   57   55   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   57   60                                                  
CONECT   67   55   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67   52   71   72                                             
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   75   76                                             
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   73                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END
Download

3D PDB for HMDB0062233 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

COMPND    HMDB0062233
HETATM    1  C1  UNL     1      17.436   0.189   2.344  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.310   0.281   3.349  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.282  -0.905   4.272  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.008   0.565   2.677  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.634  -0.525   1.677  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.296  -0.187   1.016  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.989  -1.289   0.059  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.892  -2.598   0.804  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.648  -1.085  -0.659  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.635   0.170  -1.439  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.396   0.401  -2.208  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.092   0.525  -1.522  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.597  -0.643  -0.748  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.029   1.743  -0.619  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.682   1.826   0.032  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.536   1.965  -0.918  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.190   2.076  -0.221  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.819   0.930   0.625  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.201   2.389  -1.268  1.00  0.00           C  
HETATM   20  O1  UNL     1       3.571   3.468  -1.142  1.00  0.00           O  
HETATM   21  S1  UNL     1       3.820   1.405  -2.667  1.00  0.00           S  
HETATM   22  C20 UNL     1       4.118  -0.338  -2.513  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.977  -0.978  -1.691  1.00  0.00           C  
HETATM   24  N1  UNL     1       1.788  -0.722  -2.450  1.00  0.00           N  
HETATM   25  C22 UNL     1       0.738  -0.194  -2.044  1.00  0.00           C  
HETATM   26  O2  UNL     1      -0.308  -0.042  -2.983  1.00  0.00           O  
HETATM   27  C23 UNL     1       0.476   0.286  -0.699  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.928  -0.199  -0.272  1.00  0.00           C  
HETATM   29  N2  UNL     1      -1.906   0.313  -1.170  1.00  0.00           N  
HETATM   30  C25 UNL     1      -3.151   0.466  -1.035  1.00  0.00           C  
HETATM   31  O3  UNL     1      -3.735   0.086   0.180  1.00  0.00           O  
HETATM   32  C26 UNL     1      -3.939   1.031  -2.143  1.00  0.00           C  
HETATM   33  O4  UNL     1      -4.637   2.178  -1.749  1.00  0.00           O  
HETATM   34  C27 UNL     1      -4.837   0.056  -2.846  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.570   0.787  -3.981  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.046  -1.072  -3.448  1.00  0.00           C  
HETATM   37  C30 UNL     1      -5.877  -0.444  -1.839  1.00  0.00           C  
HETATM   38  O5  UNL     1      -6.599   0.640  -1.384  1.00  0.00           O  
HETATM   39  P1  UNL     1      -7.796   0.227  -0.281  1.00  0.00           P  
HETATM   40  O6  UNL     1      -8.965  -0.332  -1.080  1.00  0.00           O  
HETATM   41  O7  UNL     1      -8.369   1.629   0.505  1.00  0.00           O  
HETATM   42  O8  UNL     1      -7.328  -0.941   0.819  1.00  0.00           O  
HETATM   43  P2  UNL     1      -8.010  -0.600   2.326  1.00  0.00           P  
HETATM   44  O9  UNL     1      -7.109   0.388   3.074  1.00  0.00           O  
HETATM   45  O10 UNL     1      -8.106  -2.038   3.251  1.00  0.00           O  
HETATM   46  O11 UNL     1      -9.535   0.060   2.156  1.00  0.00           O  
HETATM   47  C31 UNL     1     -10.551  -0.817   2.452  1.00  0.00           C  
HETATM   48  C32 UNL     1     -11.913  -0.234   2.319  1.00  0.00           C  
HETATM   49  O12 UNL     1     -12.218   0.230   1.030  1.00  0.00           O  
HETATM   50  C33 UNL     1     -13.576   0.489   1.186  1.00  0.00           C  
HETATM   51  N3  UNL     1     -14.245   0.945   0.012  1.00  0.00           N  
HETATM   52  C34 UNL     1     -14.745   2.206  -0.144  1.00  0.00           C  
HETATM   53  N4  UNL     1     -15.313   2.299  -1.355  1.00  0.00           N  
HETATM   54  C35 UNL     1     -15.194   1.139  -1.986  1.00  0.00           C  
HETATM   55  C36 UNL     1     -15.610   0.716  -3.249  1.00  0.00           C  
HETATM   56  N5  UNL     1     -16.300   1.611  -4.112  1.00  0.00           N  
HETATM   57  N6  UNL     1     -15.319  -0.553  -3.573  1.00  0.00           N  
HETATM   58  C37 UNL     1     -14.660  -1.375  -2.720  1.00  0.00           C  
HETATM   59  N7  UNL     1     -14.264  -0.960  -1.505  1.00  0.00           N  
HETATM   60  C38 UNL     1     -14.525   0.303  -1.119  1.00  0.00           C  
HETATM   61  C39 UNL     1     -14.070  -0.887   1.642  1.00  0.00           C  
HETATM   62  O13 UNL     1     -15.309  -0.826   2.231  1.00  0.00           O  
HETATM   63  C40 UNL     1     -12.978  -1.232   2.665  1.00  0.00           C  
HETATM   64  O14 UNL     1     -13.500  -0.887   3.925  1.00  0.00           O  
HETATM   65  P3  UNL     1     -13.536  -2.201   4.978  1.00  0.00           P  
HETATM   66  O15 UNL     1     -14.709  -2.094   5.932  1.00  0.00           O  
HETATM   67  O16 UNL     1     -13.584  -3.666   4.119  1.00  0.00           O  
HETATM   68  O17 UNL     1     -12.128  -2.202   5.914  1.00  0.00           O  
HETATM   69  H1  UNL     1      17.798  -0.856   2.265  1.00  0.00           H  
HETATM   70  H2  UNL     1      17.133   0.612   1.365  1.00  0.00           H  
HETATM   71  H3  UNL     1      18.327   0.787   2.691  1.00  0.00           H  
HETATM   72  H4  UNL     1      16.537   1.174   3.998  1.00  0.00           H  
HETATM   73  H5  UNL     1      15.657  -0.681   5.152  1.00  0.00           H  
HETATM   74  H6  UNL     1      17.346  -1.108   4.562  1.00  0.00           H  
HETATM   75  H7  UNL     1      15.931  -1.787   3.699  1.00  0.00           H  
HETATM   76  H8  UNL     1      15.143   1.496   2.082  1.00  0.00           H  
HETATM   77  H9  UNL     1      14.185   0.761   3.376  1.00  0.00           H  
HETATM   78  H10 UNL     1      14.514  -1.462   2.259  1.00  0.00           H  
HETATM   79  H11 UNL     1      15.423  -0.653   0.923  1.00  0.00           H  
HETATM   80  H12 UNL     1      13.437   0.794   0.546  1.00  0.00           H  
HETATM   81  H13 UNL     1      12.504  -0.127   1.795  1.00  0.00           H  
HETATM   82  H14 UNL     1      13.819  -1.375  -0.681  1.00  0.00           H  
HETATM   83  H15 UNL     1      13.769  -3.260   0.570  1.00  0.00           H  
HETATM   84  H16 UNL     1      12.006  -3.200   0.452  1.00  0.00           H  
HETATM   85  H17 UNL     1      12.749  -2.462   1.892  1.00  0.00           H  
HETATM   86  H18 UNL     1      11.511  -1.952  -1.321  1.00  0.00           H  
HETATM   87  H19 UNL     1      10.859  -1.121   0.121  1.00  0.00           H  
HETATM   88  H20 UNL     1      11.790   1.082  -0.794  1.00  0.00           H  
HETATM   89  H21 UNL     1      12.536   0.161  -2.114  1.00  0.00           H  
HETATM   90  H22 UNL     1      10.586   1.264  -2.910  1.00  0.00           H  
HETATM   91  H23 UNL     1      10.288  -0.482  -2.936  1.00  0.00           H  
HETATM   92  H24 UNL     1       8.325   0.709  -2.339  1.00  0.00           H  
HETATM   93  H25 UNL     1       9.011  -1.611  -1.152  1.00  0.00           H  
HETATM   94  H26 UNL     1       7.469  -0.797  -0.924  1.00  0.00           H  
HETATM   95  H27 UNL     1       8.666  -0.578   0.344  1.00  0.00           H  
HETATM   96  H28 UNL     1       9.173   2.683  -1.193  1.00  0.00           H  
HETATM   97  H29 UNL     1       9.776   1.631   0.194  1.00  0.00           H  
HETATM   98  H30 UNL     1       7.510   1.016   0.787  1.00  0.00           H  
HETATM   99  H31 UNL     1       7.723   2.759   0.678  1.00  0.00           H  
HETATM  100  H32 UNL     1       6.510   1.227  -1.730  1.00  0.00           H  
HETATM  101  H33 UNL     1       6.652   2.961  -1.448  1.00  0.00           H  
HETATM  102  H34 UNL     1       5.275   2.970   0.499  1.00  0.00           H  
HETATM  103  H35 UNL     1       3.709   1.004   0.826  1.00  0.00           H  
HETATM  104  H36 UNL     1       4.997  -0.072   0.214  1.00  0.00           H  
HETATM  105  H37 UNL     1       5.249   1.004   1.675  1.00  0.00           H  
HETATM  106  H38 UNL     1       5.094  -0.623  -2.095  1.00  0.00           H  
HETATM  107  H39 UNL     1       4.000  -0.787  -3.547  1.00  0.00           H  
HETATM  108  H40 UNL     1       3.148  -2.096  -1.704  1.00  0.00           H  
HETATM  109  H41 UNL     1       2.882  -0.597  -0.690  1.00  0.00           H  
HETATM  110  H42 UNL     1      -0.175   0.411  -3.858  1.00  0.00           H  
HETATM  111  H43 UNL     1       0.496   1.401  -0.664  1.00  0.00           H  
HETATM  112  H44 UNL     1       1.157  -0.052   0.096  1.00  0.00           H  
HETATM  113  H45 UNL     1      -0.946  -1.306  -0.312  1.00  0.00           H  
HETATM  114  H46 UNL     1      -1.130   0.130   0.757  1.00  0.00           H  
HETATM  115  H47 UNL     1      -3.443  -0.806   0.565  1.00  0.00           H  
HETATM  116  H48 UNL     1      -3.216   1.396  -2.930  1.00  0.00           H  
HETATM  117  H49 UNL     1      -4.355   2.481  -0.829  1.00  0.00           H  
HETATM  118  H50 UNL     1      -5.691   1.841  -3.688  1.00  0.00           H  
HETATM  119  H51 UNL     1      -6.518   0.307  -4.243  1.00  0.00           H  
HETATM  120  H52 UNL     1      -4.936   0.790  -4.902  1.00  0.00           H  
HETATM  121  H53 UNL     1      -2.961  -0.778  -3.420  1.00  0.00           H  
HETATM  122  H54 UNL     1      -4.160  -2.027  -2.888  1.00  0.00           H  
HETATM  123  H55 UNL     1      -4.305  -1.246  -4.529  1.00  0.00           H  
HETATM  124  H56 UNL     1      -6.535  -1.165  -2.381  1.00  0.00           H  
HETATM  125  H57 UNL     1      -5.337  -1.010  -1.073  1.00  0.00           H  
HETATM  126  H58 UNL     1      -7.703   2.366   0.381  1.00  0.00           H  
HETATM  127  H59 UNL     1      -7.913  -1.823   4.215  1.00  0.00           H  
HETATM  128  H60 UNL     1     -10.427  -1.760   1.849  1.00  0.00           H  
HETATM  129  H61 UNL     1     -10.432  -1.125   3.516  1.00  0.00           H  
HETATM  130  H62 UNL     1     -11.953   0.665   2.972  1.00  0.00           H  
HETATM  131  H63 UNL     1     -13.683   1.191   2.024  1.00  0.00           H  
HETATM  132  H64 UNL     1     -14.679   2.982   0.611  1.00  0.00           H  
HETATM  133  H65 UNL     1     -16.982   2.327  -3.786  1.00  0.00           H  
HETATM  134  H66 UNL     1     -16.122   1.558  -5.137  1.00  0.00           H  
HETATM  135  H67 UNL     1     -14.472  -2.392  -3.079  1.00  0.00           H  
HETATM  136  H68 UNL     1     -14.010  -1.583   0.795  1.00  0.00           H  
HETATM  137  H69 UNL     1     -15.923  -0.368   1.592  1.00  0.00           H  
HETATM  138  H70 UNL     1     -12.678  -2.276   2.596  1.00  0.00           H  
HETATM  139  H71 UNL     1     -14.132  -3.596   3.302  1.00  0.00           H  
HETATM  140  H72 UNL     1     -12.016  -1.275   6.268  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    4   72
CONECT    3   73   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7   80   81
CONECT    7    8    9   82
CONECT    8   83   84   85
CONECT    9   10   86   87
CONECT   10   11   88   89
CONECT   11   12   90   91
CONECT   12   13   14   92
CONECT   13   93   94   95
CONECT   14   15   96   97
CONECT   15   16   98   99
CONECT   16   17  100  101
CONECT   17   18   19  102
CONECT   18  103  104  105
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  106  107
CONECT   23   24  108  109
CONECT   24   25   25
CONECT   25   26   27
CONECT   26  110
CONECT   27   28  111  112
CONECT   28   29  113  114
CONECT   29   30   30
CONECT   30   31   32
CONECT   31  115
CONECT   32   33   34  116
CONECT   33  117
CONECT   34   35   36   37
CONECT   35  118  119  120
CONECT   36  121  122  123
CONECT   37   38  124  125
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  126
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  127
CONECT   46   47
CONECT   47   48  128  129
CONECT   48   49   63  130
CONECT   49   50
CONECT   50   51   61  131
CONECT   51   52   60
CONECT   52   53   53  132
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  133  134
CONECT   57   58   58
CONECT   58   59  135
CONECT   59   60   60
CONECT   61   62   63  136
CONECT   62  137
CONECT   63   64  138
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  139
CONECT   68  140
END
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SMILES for HMDB0062233 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]([H])(C)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O
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INCHI for HMDB0062233 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26-,27-,28+,29-,32?,33?,34+,38-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC40H72N7O17P3S
Average Molecular Weight1048.03
Monoisotopic Molecular Weight1047.391826054
IUPAC Name(2R)-4-({[({[(2R,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-{[(2S,6R,10R)-2,6,10,14-tetramethylpentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
Traditional Name(2R)-4-[({[(2R,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-{[(2S,6R,10R)-2,6,10,14-tetramethylpentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]([H])(C)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O
InChI Identifier
InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26-,27-,28+,29-,32?,33?,34+,38-/m1/s1
InChI KeyXYJPSQPVCBNZHT-GPUGWENXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 2-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • N-glycosyl compound
  • Glycosyl compound
  • Pentose monosaccharide
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Monosaccharide
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.09 g/lALOGPS
LogP2.76ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.1ALOGPS
logP1.82ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)6.42ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity251.31 m³·mol⁻¹ChemAxon
Polarizability103.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-299.27830932474
DeepCCS[M+Na]+273.88130932474
AllCCS[M+H]+307.132859911
AllCCS[M+H-H2O]+307.532859911
AllCCS[M+NH4]+306.632859911
AllCCS[M+Na]+306.532859911
AllCCS[M-H]-292.032859911
AllCCS[M+Na-2H]-298.332859911
AllCCS[M+HCOO]-305.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 10V, Positive-QTOFsplash10-000i-4916510200-60b62b232f82fc2cda902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 20V, Positive-QTOFsplash10-052r-1915310000-15224dc3a3a876526db92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1912200000-2c4e38a7a6c2c19b12b32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 10V, Negative-QTOFsplash10-0059-9761332600-9ba2d1403b34440e4db12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 20V, Negative-QTOFsplash10-003r-5910210000-c3273d7ef4fb89c7d91a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-2103560bfc0502af32b12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 10V, Positive-QTOFsplash10-0002-9000000003-8556e6348a18217db0862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 20V, Positive-QTOFsplash10-00ls-9000000205-a0be740c75da7be613cc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 40V, Positive-QTOFsplash10-0006-0000490000-895e3167ea7d9b3d20b62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 10V, Negative-QTOFsplash10-0002-9000000000-353a71835936977418792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 20V, Negative-QTOFsplash10-004j-9011102100-40d4ef0859c667a3ffcd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2S,6R,10R,14-tetramethylpentadecanoyl-CoA 40V, Negative-QTOFsplash10-0570-9001422512-78bfb57e680add642c822021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52922051
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.