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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:41:11 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0245627

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(22:6)

Description

CE(22:6) belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Based on a literature review a significant number of articles have been published on CE(22:6). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ce(22:6) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically CE(22:6) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112100412D          

 51 54  0  0  0  0            999 V2000
   -8.6649   12.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4719   13.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0239   12.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8309   12.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3829   12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1280   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6800   10.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4251    9.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6181    9.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3632    8.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5562    8.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0042    9.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1972    9.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6452    9.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382    9.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833    8.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    8.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    9.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    9.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    9.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    9.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    8.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    8.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    7.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    7.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    6.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    5.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    5.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    4.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    4.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    5.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    7.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    6.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 32 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END

HMDB0245627
     RDKit          3D
22:6 Cholesteryl ester
127130  0  0  0  0  0  0  0  0999 V2000
   16.0097   -0.0103   -3.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1166    1.2639   -3.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5758    2.2090   -2.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8856    2.7119   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5389    2.4522   -1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6558    3.6308   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222    3.9014   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438    3.0438   -2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3192    1.7344   -3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8491    0.6726   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165    0.5968   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685   -0.4559   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972   -1.4184   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395   -2.5380   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -2.3538   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -3.3681    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -3.1981    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -1.7853    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.1409    2.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    0.2489    2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.7536    3.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.6962    2.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    1.2810    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.1609    3.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.3478    2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.8449    1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -0.3775    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.5478    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    1.9725    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    0.4642    2.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -0.2458    3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -1.0746    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -0.1603    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    0.3808    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -0.2422   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3100   -0.1857   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -0.0962    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4582    1.3373    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4084   -0.9575    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6678   -0.5583    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6468   -1.6764    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8535   -0.6677   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0470   -0.1428   -1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4276   -0.4642   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2318   -0.1271   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6540   -0.7244   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4922    1.3768   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8135   -2.3005    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604   -2.1825    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857   -0.7491    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.1774    3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0114    0.2866   -3.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5692   -0.8171   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432   -0.2794   -5.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9699    1.6595   -4.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1011    0.8166   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6358    2.7435   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    3.4652   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268    1.5516   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7075    2.3109   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867    4.4951   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1154    4.9306   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    2.9538   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    3.5309   -3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.7813   -3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3481   -0.2714   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995    1.5230   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1352    0.2022   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128   -0.4019   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -1.3865   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372   -3.4776   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -2.3565   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189   -1.3638   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972   -4.3346    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -3.9384    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -3.3678    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.2209    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -1.6648    3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    0.7001    3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    0.8031    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    0.6008    4.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    1.9362    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    1.0044    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.4655    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -1.4561    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.2741    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.1684   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.7473    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    2.1398   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    2.1423    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.2908    4.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047   -1.3098    4.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -1.9829    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    0.7419    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200    1.4678    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -1.2324   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.4061   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713    0.7718   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833   -0.9806   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0312    1.9885    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5222    1.5792    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    1.6572    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6208   -0.9322    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0466    0.3684    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2773   -2.0444   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2295   -1.1982    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0702   -2.5161    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9152   -1.8238   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9719   -0.3877   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9989    1.0271   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8329   -0.0536   -3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5427   -1.5982   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112100412D          

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  1  2  1  0  0  0  0
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  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
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 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 32 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245627

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3

> <INCHI_KEY>
VOEVEGPMRIYYKC-UHFFFAOYSA-N

> <FORMULA>
C49H76O2

> <MOLECULAR_WEIGHT>
697.145

> <EXACT_MASS>
696.584531687

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.79122919043232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
10.03

> <JCHEM_LOGP>
14.529824983000001

> <ALOGPS_LOGS>
-7.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.045611361958014

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
228.51350000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245627
     RDKit          3D
22:6 Cholesteryl ester
127130  0  0  0  0  0  0  0  0999 V2000
   16.0097   -0.0103   -3.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5389    2.4522   -1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8491    0.6726   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165    0.5968   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685   -0.4559   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0626    0.6962    2.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    1.2810    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2869    0.3478    2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5604   -2.1825    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9432   -0.2794   -5.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9699    1.6595   -4.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1011    0.8166   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6358    2.7435   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    3.4652   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268    1.5516   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7075    2.3109   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867    4.4951   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1154    4.9306   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    2.9538   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    3.5309   -3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.7813   -3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3481   -0.2714   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995    1.5230   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1352    0.2022   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128   -0.4019   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -1.3865   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372   -3.4776   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -2.3565   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189   -1.3638   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972   -4.3346    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -3.9384    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -3.3678    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.2209    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -1.6648    3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    0.7001    3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    0.8031    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    0.6008    4.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    1.9362    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    1.0044    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.4655    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -1.4561    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.2741    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.1684   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.7473    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    2.1398   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    2.1423    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.2908    4.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047   -1.3098    4.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -1.9829    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    0.7419    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200    1.4678    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -1.2324   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.4061   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713    0.7718   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833   -0.9806   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0312    1.9885    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5222    1.5792    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    1.6572    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6208   -0.9322    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0466    0.3684    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2773   -2.0444   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2295   -1.1982    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0702   -2.5161    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9152   -1.8238   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9719   -0.3877   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9989    1.0271   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8329   -0.0536   -3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5427   -1.5982   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0147   -0.0241   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0049   -0.5055    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2048   -0.6822    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5170   -1.7114   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0756   -0.0378   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4572    1.7740   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5090    1.5762   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7130    1.8742    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4038   -3.1579    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854   -2.5064   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907   -2.8202    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930   -2.6205    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2278   -0.5800    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    0.9931    4.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    2.2202    2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
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 51127  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -16.175  24.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.681  24.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.711  23.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.218  23.646   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.248  22.501   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.772  21.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.803  19.892   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.327  18.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.821  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.345  16.643   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.838  16.323   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.808  17.467   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.301  17.147   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.271  18.291   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.765  17.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.289  16.507   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.782  16.186   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.752  17.331   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.246  17.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.215  18.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.709  17.835   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.233  16.370   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.263  15.226   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.727  16.050   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.251  14.585   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.744  14.265   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.268  12.801   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.299  11.656   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.823  10.192   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.317   9.871   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.159   8.407   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.871   7.262   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.378   7.583   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.853   9.047   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.360   9.367   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.836  10.832   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.805  11.976   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.281  13.441   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.148   6.249   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.117   5.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.710   5.731   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.623   4.961   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.623   3.421   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.957   5.731   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.291   4.961   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.624   5.731   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.958   4.961   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.292   5.731   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.958   3.421   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.593   6.786   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.793  11.336   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37   51                                             
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   41   50                                             
CONECT   33   32   34   39                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   28   38                                                  
CONECT   38   37   25                                                       
CONECT   39   33   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   32   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   32                                                            
CONECT   51   28                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

COMPND    HMDB0245627
HETATM    1  C1  UNL     1      16.010  -0.010  -3.963  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.117   1.264  -3.857  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.576   2.209  -2.983  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.886   2.712  -1.940  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.539   2.452  -1.422  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.656   3.631  -1.491  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.522   3.901  -2.047  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.644   3.044  -2.888  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.319   1.734  -3.176  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.849   0.673  -2.602  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.716   0.597  -1.670  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.768  -0.456  -2.186  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.497  -1.418  -1.289  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.539  -2.538  -1.656  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.525  -2.354  -0.494  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.292  -3.368   0.279  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.315  -3.198   1.394  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.888  -1.785   1.476  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.904  -1.141   2.631  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.545   0.249   2.809  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.350   0.754   3.465  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.063   0.696   2.794  1.00  0.00           C  
HETATM   23  O1  UNL     1       2.036   1.281   1.641  1.00  0.00           O  
HETATM   24  O2  UNL     1       0.832   0.161   3.151  1.00  0.00           O  
HETATM   25  C23 UNL     1      -0.287   0.348   2.343  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.921  -0.845   1.749  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.985  -0.377   0.660  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.978   0.548   1.309  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.638   1.972   0.807  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.603   0.464   2.738  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.233  -0.246   3.612  1.00  0.00           C  
HETATM   32  C30 UNL     1      -4.431  -1.075   3.131  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.221  -0.160   2.240  1.00  0.00           C  
HETATM   34  C32 UNL     1      -4.423   0.381   1.068  1.00  0.00           C  
HETATM   35  C33 UNL     1      -4.806  -0.242  -0.226  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.310  -0.186  -0.526  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.183  -0.096   0.643  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.458   1.337   1.054  1.00  0.00           C  
HETATM   39  C37 UNL     1      -8.408  -0.957   0.781  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.668  -0.558   0.130  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.647  -1.676   0.711  1.00  0.00           C  
HETATM   42  C40 UNL     1      -9.853  -0.668  -1.311  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.047  -0.143  -1.996  1.00  0.00           C  
HETATM   44  C42 UNL     1     -12.428  -0.464  -1.807  1.00  0.00           C  
HETATM   45  C43 UNL     1     -13.232  -0.127  -0.619  1.00  0.00           C  
HETATM   46  C44 UNL     1     -14.654  -0.724  -0.912  1.00  0.00           C  
HETATM   47  C45 UNL     1     -13.492   1.377  -0.512  1.00  0.00           C  
HETATM   48  C46 UNL     1      -7.813  -2.300   0.559  1.00  0.00           C  
HETATM   49  C47 UNL     1      -6.560  -2.183   1.481  1.00  0.00           C  
HETATM   50  C48 UNL     1      -6.486  -0.749   1.892  1.00  0.00           C  
HETATM   51  C49 UNL     1      -1.333   1.177   3.138  1.00  0.00           C  
HETATM   52  H1  UNL     1      17.011   0.287  -3.677  1.00  0.00           H  
HETATM   53  H2  UNL     1      15.569  -0.817  -3.340  1.00  0.00           H  
HETATM   54  H3  UNL     1      15.943  -0.279  -5.024  1.00  0.00           H  
HETATM   55  H4  UNL     1      14.970   1.659  -4.911  1.00  0.00           H  
HETATM   56  H5  UNL     1      14.101   0.817  -3.574  1.00  0.00           H  
HETATM   57  H6  UNL     1      16.636   2.743  -2.812  1.00  0.00           H  
HETATM   58  H7  UNL     1      15.452   3.465  -1.313  1.00  0.00           H  
HETATM   59  H8  UNL     1      13.127   1.552  -1.755  1.00  0.00           H  
HETATM   60  H9  UNL     1      13.707   2.311  -0.260  1.00  0.00           H  
HETATM   61  H10 UNL     1      13.087   4.495  -0.898  1.00  0.00           H  
HETATM   62  H11 UNL     1      11.115   4.931  -1.864  1.00  0.00           H  
HETATM   63  H12 UNL     1       9.668   2.954  -2.427  1.00  0.00           H  
HETATM   64  H13 UNL     1      10.455   3.531  -3.907  1.00  0.00           H  
HETATM   65  H14 UNL     1      12.154   1.781  -3.846  1.00  0.00           H  
HETATM   66  H15 UNL     1      11.348  -0.271  -2.900  1.00  0.00           H  
HETATM   67  H16 UNL     1       9.199   1.523  -1.466  1.00  0.00           H  
HETATM   68  H17 UNL     1      10.135   0.202  -0.705  1.00  0.00           H  
HETATM   69  H18 UNL     1       8.313  -0.402  -3.137  1.00  0.00           H  
HETATM   70  H19 UNL     1       8.909  -1.386  -0.308  1.00  0.00           H  
HETATM   71  H20 UNL     1       8.037  -3.478  -1.478  1.00  0.00           H  
HETATM   72  H21 UNL     1       7.108  -2.357  -2.592  1.00  0.00           H  
HETATM   73  H22 UNL     1       6.119  -1.364  -0.474  1.00  0.00           H  
HETATM   74  H23 UNL     1       6.797  -4.335   0.143  1.00  0.00           H  
HETATM   75  H24 UNL     1       4.542  -3.938   1.406  1.00  0.00           H  
HETATM   76  H25 UNL     1       5.946  -3.368   2.371  1.00  0.00           H  
HETATM   77  H26 UNL     1       4.541  -1.221   0.610  1.00  0.00           H  
HETATM   78  H27 UNL     1       5.253  -1.665   3.547  1.00  0.00           H  
HETATM   79  H28 UNL     1       5.483   0.700   3.390  1.00  0.00           H  
HETATM   80  H29 UNL     1       4.697   0.803   1.791  1.00  0.00           H  
HETATM   81  H30 UNL     1       3.313   0.601   4.567  1.00  0.00           H  
HETATM   82  H31 UNL     1       3.582   1.936   3.472  1.00  0.00           H  
HETATM   83  H32 UNL     1       0.019   1.004   1.481  1.00  0.00           H  
HETATM   84  H33 UNL     1      -1.499  -1.466   2.435  1.00  0.00           H  
HETATM   85  H34 UNL     1      -0.202  -1.456   1.201  1.00  0.00           H  
HETATM   86  H35 UNL     1      -2.339  -1.274   0.219  1.00  0.00           H  
HETATM   87  H36 UNL     1      -1.333   0.168  -0.048  1.00  0.00           H  
HETATM   88  H37 UNL     1      -3.013   2.747   1.484  1.00  0.00           H  
HETATM   89  H38 UNL     1      -3.231   2.140  -0.160  1.00  0.00           H  
HETATM   90  H39 UNL     1      -1.606   2.142   0.589  1.00  0.00           H  
HETATM   91  H40 UNL     1      -2.949  -0.291   4.650  1.00  0.00           H  
HETATM   92  H41 UNL     1      -5.005  -1.310   4.026  1.00  0.00           H  
HETATM   93  H42 UNL     1      -4.082  -1.983   2.654  1.00  0.00           H  
HETATM   94  H43 UNL     1      -5.419   0.742   2.920  1.00  0.00           H  
HETATM   95  H44 UNL     1      -4.820   1.468   0.928  1.00  0.00           H  
HETATM   96  H45 UNL     1      -4.419  -1.232  -0.427  1.00  0.00           H  
HETATM   97  H46 UNL     1      -4.334   0.406  -1.026  1.00  0.00           H  
HETATM   98  H47 UNL     1      -6.471   0.772  -1.126  1.00  0.00           H  
HETATM   99  H48 UNL     1      -6.483  -0.981  -1.253  1.00  0.00           H  
HETATM  100  H49 UNL     1      -7.031   1.989   0.224  1.00  0.00           H  
HETATM  101  H50 UNL     1      -8.522   1.579   1.183  1.00  0.00           H  
HETATM  102  H51 UNL     1      -6.943   1.657   1.957  1.00  0.00           H  
HETATM  103  H52 UNL     1      -8.621  -0.932   1.913  1.00  0.00           H  
HETATM  104  H53 UNL     1     -10.047   0.368   0.536  1.00  0.00           H  
HETATM  105  H54 UNL     1     -11.277  -2.044  -0.077  1.00  0.00           H  
HETATM  106  H55 UNL     1     -11.230  -1.198   1.531  1.00  0.00           H  
HETATM  107  H56 UNL     1     -10.070  -2.516   1.107  1.00  0.00           H  
HETATM  108  H57 UNL     1      -9.915  -1.824  -1.584  1.00  0.00           H  
HETATM  109  H58 UNL     1      -8.972  -0.388  -1.941  1.00  0.00           H  
HETATM  110  H59 UNL     1     -10.999   1.027  -1.775  1.00  0.00           H  
HETATM  111  H60 UNL     1     -10.833  -0.054  -3.134  1.00  0.00           H  
HETATM  112  H61 UNL     1     -12.543  -1.598  -1.972  1.00  0.00           H  
HETATM  113  H62 UNL     1     -13.015  -0.024  -2.706  1.00  0.00           H  
HETATM  114  H63 UNL     1     -13.005  -0.506   0.332  1.00  0.00           H  
HETATM  115  H64 UNL     1     -15.205  -0.682   0.030  1.00  0.00           H  
HETATM  116  H65 UNL     1     -14.517  -1.711  -1.345  1.00  0.00           H  
HETATM  117  H66 UNL     1     -15.076  -0.038  -1.663  1.00  0.00           H  
HETATM  118  H67 UNL     1     -13.457   1.774  -1.537  1.00  0.00           H  
HETATM  119  H68 UNL     1     -14.509   1.576  -0.119  1.00  0.00           H  
HETATM  120  H69 UNL     1     -12.713   1.874   0.080  1.00  0.00           H  
HETATM  121  H70 UNL     1      -8.404  -3.158   0.892  1.00  0.00           H  
HETATM  122  H71 UNL     1      -7.385  -2.506  -0.441  1.00  0.00           H  
HETATM  123  H72 UNL     1      -6.791  -2.820   2.361  1.00  0.00           H  
HETATM  124  H73 UNL     1      -5.693  -2.621   1.004  1.00  0.00           H  
HETATM  125  H74 UNL     1      -7.228  -0.580   2.700  1.00  0.00           H  
HETATM  126  H75 UNL     1      -1.104   0.993   4.198  1.00  0.00           H  
HETATM  127  H76 UNL     1      -1.321   2.220   2.954  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4    4   57
CONECT    4    5   58
CONECT    5    6   59   60
CONECT    6    7    7   61
CONECT    7    8   62
CONECT    8    9   63   64
CONECT    9   10   10   65
CONECT   10   11   66
CONECT   11   12   67   68
CONECT   12   13   13   69
CONECT   13   14   70
CONECT   14   15   71   72
CONECT   15   16   16   73
CONECT   16   17   74
CONECT   17   18   75   76
CONECT   18   19   19   77
CONECT   19   20   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   51   83
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   30   34
CONECT   29   88   89   90
CONECT   30   31   31   51
CONECT   31   32   91
CONECT   32   33   92   93
CONECT   33   34   50   94
CONECT   34   35   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38   39   50
CONECT   38  100  101  102
CONECT   39   40   48  103
CONECT   40   41   42  104
CONECT   41  105  106  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46   47  114
CONECT   46  115  116  117
CONECT   47  118  119  120
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50  125
CONECT   51  126  127
END

HMDB0245627
     RDKit          3D
22:6 Cholesteryl ester
127130  0  0  0  0  0  0  0  0999 V2000
   16.0097   -0.0103   -3.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1166    1.2639   -3.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5758    2.2090   -2.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8856    2.7119   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5389    2.4522   -1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6558    3.6308   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222    3.9014   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438    3.0438   -2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3192    1.7344   -3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8491    0.6726   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165    0.5968   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685   -0.4559   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972   -1.4184   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395   -2.5380   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -2.3538   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -3.3681    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -3.1981    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -1.7853    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.1409    2.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    0.2489    2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.7536    3.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.6962    2.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    1.2810    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.1609    3.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.3478    2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.8449    1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -0.3775    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.5478    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    1.9725    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    0.4642    2.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -0.2458    3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -1.0746    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -0.1603    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    0.3808    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -0.2422   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3100   -0.1857   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -0.0962    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4582    1.3373    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4084   -0.9575    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6678   -0.5583    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6468   -1.6764    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8535   -0.6677   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0470   -0.1428   -1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4276   -0.4642   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2318   -0.1271   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6540   -0.7244   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4922    1.3768   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8135   -2.3005    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604   -2.1825    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857   -0.7491    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.1774    3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0114    0.2866   -3.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5692   -0.8171   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432   -0.2794   -5.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9699    1.6595   -4.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1011    0.8166   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6358    2.7435   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    3.4652   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268    1.5516   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7075    2.3109   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867    4.4951   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1154    4.9306   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    2.9538   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    3.5309   -3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.7813   -3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3481   -0.2714   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995    1.5230   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1352    0.2022   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128   -0.4019   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -1.3865   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372   -3.4776   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -2.3565   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189   -1.3638   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972   -4.3346    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -3.9384    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -3.3678    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.2209    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -1.6648    3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₉H₇₆O₂

Average Molecular Weight

697.145

Monoisotopic Molecular Weight

696.584531687

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl docosa-4,7,10,13,16,19-hexaenoate

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl docosa-4,7,10,13,16,19-hexaenoate

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

InChI Identifier

InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3

InChI Key

VOEVEGPMRIYYKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Endogenous

Endogenous (HMDB: HMDB0245627)

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.03	ALOGPS
logP	14.53	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	228.51 m³·mol⁻¹	ChemAxon
Polarizability	88.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	267.102	30932474
DeepCCS	[M-H]-	264.707	30932474
DeepCCS	[M-2H]-	297.792	30932474
DeepCCS	[M+Na]+	273.015	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
22:6 Cholesteryl ester	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	5424.5	Standard polar	33892256
22:6 Cholesteryl ester	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	5034.1	Standard non polar	33892256
22:6 Cholesteryl ester	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	4950.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6) 10V, Positive-QTOF	splash10-00kb-2129017000-e2b1f363b8a957e3636d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6) 20V, Positive-QTOF	splash10-05a6-9132011000-f7a6af8d07c17e2cd9a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6) 40V, Positive-QTOF	splash10-015l-9651012000-01871da58996b21e96ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6) 10V, Negative-QTOF	splash10-0002-0002009000-4d7f43668f795ad2b831	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6) 20V, Negative-QTOF	splash10-0002-0105009000-3bfa52d5d3df669eb1e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(22:6) 40V, Negative-QTOF	splash10-05fs-3311059000-4095918426b2eb36860c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71439998

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for CE(22:6) (HMDB0245627)

MOL for HMDB0245627 (CE(22:6))

3D MOL for HMDB0245627 (CE(22:6))

3D SDF for HMDB0245627 (CE(22:6))

3D-SDF for HMDB0245627 (CE(22:6))

PDB for HMDB0245627 (CE(22:6))

3D PDB for HMDB0245627 (CE(22:6))

SMILES for HMDB0245627 (CE(22:6))

INCHI for HMDB0245627 (CE(22:6))

Structure for HMDB0245627 (CE(22:6))

3D Structure for HMDB0245627 (CE(22:6))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra