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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:44:39 UTC

Update Date

2021-09-26 22:57:32 UTC

HMDB ID

HMDB0247687

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholesteryl (pyren-1-yl)hexanoate

Description

Cholesteryl (pyren-1-yl)hexanoate 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 very few articles have been published on Cholesteryl (pyren-1-yl)hexanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholesteryl (pyren-1-yl)hexanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholesteryl (pyren-1-yl)hexanoate 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


  Mrv1652309112102442D          

 51 58  0  0  0  0            999 V2000
  -10.2008    3.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4162    4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2446    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8031    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0185    3.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4054    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207    3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4492    4.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0076    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402    1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    3.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    4.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    3.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
 34 49  1  0  0  0  0
 21 50  1  0  0  0  0
 13 51  1  0  0  0  0
M  END

HMDB0247687
     RDKit          3D
Cholesteryl (pyren-1-yl)hexanoate
115122  0  0  0  0  0  0  0  0999 V2000
  -11.4864   -0.8204   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3592   -1.7700   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8237   -2.0991   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0637   -1.1039   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892   -1.7065   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2788   -2.0795   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -1.1838    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2697   -0.5265    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -0.3858    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    0.4239    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    1.2266    1.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.6507    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.2215   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    3.0597    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    2.2442    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    1.4240    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    0.5335    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.8029    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.1447    1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    0.8620    2.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    2.1389    2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    0.2736    3.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.6072    2.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -0.0615    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    0.2577    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    0.7828   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -0.0816   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   -1.0651   -2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -1.9321   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -1.8402   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3324   -2.6972   -2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320   -2.6477   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328   -1.6809   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2293   -1.6024   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5518   -0.6383    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660    0.2151    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2783    0.1433    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2911    1.0112    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0080    0.9428    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6809   -0.0163   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   -0.9003   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471   -0.8198   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.3565   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    0.2268   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    1.3958   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    2.6557   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    1.2931   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -0.1389   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -0.1855   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296    0.5599   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933    1.2539   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2385    0.1659   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4540   -0.7879   -3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4588   -1.1324   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5081   -2.6703   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1929   -2.7970    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9050   -2.4331   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8631   -1.1422    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9996   -0.9935   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1201    0.0148   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086   -1.2072   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8212   -2.7351   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -2.7270   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9370   -2.9396    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344   -1.9360    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8579    0.0318    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805   -0.0043    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9645   -1.3805    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -1.1466    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802   -0.1683    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947    1.0989    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    0.6387    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    2.0778    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    2.5207    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986    2.9938   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    3.9493    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    3.4757    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    2.3186    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.5257    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.7887    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    1.9006    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.2131    4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342    1.1543    3.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.6264    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -0.8833    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -0.7971    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    0.8582    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    1.0686    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.6666    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    1.8484   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    0.8702   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -1.1149   -2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -2.6993   -3.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1012   -3.4472   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   -3.3309   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9920   -2.2845   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627   -0.5517    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8360    0.9749    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5503    1.7664    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921    1.6572    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.6452   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.0568   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.1709   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -0.6963   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    2.4120   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    3.3258   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    3.2372   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    1.4909   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.7182   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.5943    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -1.2513   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    0.2263   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    0.9962   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390    1.3006   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    2.3459   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 51115  1  0
M  END


  Mrv1652309112102442D          

 51 58  0  0  0  0            999 V2000
  -10.2008    3.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4162    4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2446    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8031    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0185    3.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4054    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207    3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4492    4.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0076    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402    1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3132    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    3.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    4.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    3.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 13  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
 34 49  1  0  0  0  0
 21 50  1  0  0  0  0
 13 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247687

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)CCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C49H64O2/c1-32(2)11-9-12-33(3)42-25-26-43-41-24-22-38-31-39(27-29-48(38,4)44(41)28-30-49(42,43)5)51-45(50)16-8-6-7-13-34-17-18-37-20-19-35-14-10-15-36-21-23-40(34)47(37)46(35)36/h10,14-15,17-23,32-33,39,41-44H,6-9,11-13,16,24-31H2,1-5H3

> <INCHI_KEY>
YRAVQIYIXJZCDI-UHFFFAOYSA-N

> <FORMULA>
C49H64O2

> <MOLECULAR_WEIGHT>
685.049

> <EXACT_MASS>
684.490631301

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
86.85928381507233

> <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 6-(pyren-1-yl)hexanoate

> <ALOGPS_LOGP>
10.12

> <JCHEM_LOGP>
13.477310585333333

> <ALOGPS_LOGS>
-9.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04219856276855

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
213.55849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-07 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 6-(pyren-1-yl)hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247687
     RDKit          3D
Cholesteryl (pyren-1-yl)hexanoate
115122  0  0  0  0  0  0  0  0999 V2000
  -11.4864   -0.8204   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3592   -1.7700   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8237   -2.0991   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0637   -1.1039   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892   -1.7065   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2788   -2.0795   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -1.1838    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2697   -0.5265    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -0.3858    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    0.4239    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    1.2266    1.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.6507    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.2215   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    3.0597    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    2.2442    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    1.4240    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    0.5335    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.8029    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.1447    1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    0.8620    2.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    2.1389    2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    0.2736    3.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.6072    2.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -0.0615    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    0.2577    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    0.7828   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -0.0816   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   -1.0651   -2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -1.9321   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -1.8402   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3324   -2.6972   -2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320   -2.6477   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328   -1.6809   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2293   -1.6024   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5518   -0.6383    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660    0.2151    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2783    0.1433    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2911    1.0112    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0080    0.9428    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6809   -0.0163   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   -0.9003   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471   -0.8198   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.3565   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    0.2268   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    1.3958   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    2.6557   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    1.2931   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -0.1389   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -0.1855   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296    0.5599   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933    1.2539   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2385    0.1659   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4540   -0.7879   -3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4588   -1.1324   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5081   -2.6703   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1929   -2.7970    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9050   -2.4331   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8631   -1.1422    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9996   -0.9935   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1201    0.0148   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086   -1.2072   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8212   -2.7351   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -2.7270   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9370   -2.9396    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344   -1.9360    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8579    0.0318    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805   -0.0043    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9645   -1.3805    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -1.1466    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802   -0.1683    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947    1.0989    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    0.6387    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    2.0778    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    2.5207    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986    2.9938   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    3.9493    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    3.4757    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    2.3186    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.5257    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.7887    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    1.9006    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.2131    4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342    1.1543    3.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.6264    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -0.8833    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -0.7971    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    0.8582    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    1.0686    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.6666    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    1.8484   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    0.8702   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -1.1149   -2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -2.6993   -3.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1012   -3.4472   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   -3.3309   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9920   -2.2845   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627   -0.5517    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8360    0.9749    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5503    1.7664    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921    1.6572    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.6452   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.0568   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.1709   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -0.6963   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    2.4120   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    3.3258   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    3.2372   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    1.4909   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.7182   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.5943    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -1.2513   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    0.2263   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    0.9962   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390    1.3006   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    2.3459   -1.1246 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
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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     -19.041   6.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.577   7.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.257   8.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.432   6.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.968   6.916   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.823   5.886   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.359   6.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.039   7.868   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.214   5.331   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.375   3.800   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.968   3.173   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.938   4.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.708   5.652   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.938   6.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.398   6.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.628   5.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.398   4.318   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.628   2.984   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.088   2.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.318   4.318   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.088   5.652   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.318   6.985   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.778   6.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.008   5.652   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.778   4.318   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.468   5.652   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.302   6.985   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.468   8.319   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.842   6.985   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.612   8.319   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.152   8.319   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.922   9.653   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.462   9.653   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.232  10.986   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.772  10.986   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.542   9.653   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.082   9.653   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.852  10.986   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.392  10.986   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.162  12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.392  13.654   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.852  13.654   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.082  12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.542  12.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.772  13.654   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.542  14.987   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.082  14.987   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.232  13.654   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.462  12.320   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.858   6.985   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.613   6.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
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   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   51                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   50                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   49                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43   35   45                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   45   49                                                       
CONECT   49   48   34                                                       
CONECT   50   21                                                            
CONECT   51   13                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

COMPND    HMDB0247687
HETATM    1  C1  UNL     1     -11.486  -0.820  -2.366  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.359  -1.770  -1.823  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.824  -2.099  -0.444  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.064  -1.104  -2.019  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.789  -1.706  -1.659  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.279  -2.079  -0.381  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.018  -1.184   0.767  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.270  -0.527   1.250  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.784  -0.386   0.785  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.725   0.424   2.110  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.447   1.227   1.959  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.583   1.651   0.520  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.388   2.221  -0.107  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.680   3.060   0.967  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.759   2.244   1.773  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.946   1.424   1.161  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.042   0.533   1.823  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.375   0.803   1.087  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.375   0.145   1.832  1.00  0.00           O  
HETATM   20  C19 UNL     1       3.384   0.862   2.497  1.00  0.00           C  
HETATM   21  O2  UNL     1       3.271   2.139   2.345  1.00  0.00           O  
HETATM   22  C20 UNL     1       4.460   0.274   3.283  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.454  -0.607   2.662  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.278  -0.062   1.550  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.520   0.258   0.329  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.302   0.783  -0.825  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.394  -0.082  -1.314  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.119  -1.065  -2.273  1.00  0.00           C  
HETATM   29  C27 UNL     1       8.072  -1.932  -2.701  1.00  0.00           C  
HETATM   30  C28 UNL     1       9.342  -1.840  -2.178  1.00  0.00           C  
HETATM   31  C29 UNL     1      10.332  -2.697  -2.595  1.00  0.00           C  
HETATM   32  C30 UNL     1      11.632  -2.648  -2.110  1.00  0.00           C  
HETATM   33  C31 UNL     1      11.933  -1.681  -1.161  1.00  0.00           C  
HETATM   34  C32 UNL     1      13.229  -1.602  -0.672  1.00  0.00           C  
HETATM   35  C33 UNL     1      13.552  -0.638   0.262  1.00  0.00           C  
HETATM   36  C34 UNL     1      12.566   0.215   0.676  1.00  0.00           C  
HETATM   37  C35 UNL     1      11.278   0.143   0.196  1.00  0.00           C  
HETATM   38  C36 UNL     1      10.291   1.011   0.607  1.00  0.00           C  
HETATM   39  C37 UNL     1       9.008   0.943   0.119  1.00  0.00           C  
HETATM   40  C38 UNL     1       8.681  -0.016  -0.810  1.00  0.00           C  
HETATM   41  C39 UNL     1       9.676  -0.900  -1.239  1.00  0.00           C  
HETATM   42  C40 UNL     1      10.947  -0.820  -0.739  1.00  0.00           C  
HETATM   43  C41 UNL     1       1.241   0.357  -0.329  1.00  0.00           C  
HETATM   44  C42 UNL     1      -0.199   0.227  -0.803  1.00  0.00           C  
HETATM   45  C43 UNL     1      -1.023   1.396  -0.326  1.00  0.00           C  
HETATM   46  C44 UNL     1      -0.447   2.656  -0.949  1.00  0.00           C  
HETATM   47  C45 UNL     1      -2.449   1.293  -0.805  1.00  0.00           C  
HETATM   48  C46 UNL     1      -2.952  -0.139  -0.702  1.00  0.00           C  
HETATM   49  C47 UNL     1      -4.380  -0.185  -1.173  1.00  0.00           C  
HETATM   50  C48 UNL     1      -5.330   0.560  -0.212  1.00  0.00           C  
HETATM   51  C49 UNL     1      -6.293   1.254  -1.114  1.00  0.00           C  
HETATM   52  H1  UNL     1     -11.238   0.166  -1.927  1.00  0.00           H  
HETATM   53  H2  UNL     1     -11.454  -0.788  -3.454  1.00  0.00           H  
HETATM   54  H3  UNL     1     -12.459  -1.132  -1.942  1.00  0.00           H  
HETATM   55  H4  UNL     1     -10.508  -2.670  -2.492  1.00  0.00           H  
HETATM   56  H5  UNL     1     -10.193  -2.797   0.088  1.00  0.00           H  
HETATM   57  H6  UNL     1     -11.905  -2.433  -0.447  1.00  0.00           H  
HETATM   58  H7  UNL     1     -10.863  -1.142   0.152  1.00  0.00           H  
HETATM   59  H8  UNL     1      -9.000  -0.994  -3.187  1.00  0.00           H  
HETATM   60  H9  UNL     1      -9.120   0.015  -1.777  1.00  0.00           H  
HETATM   61  H10 UNL     1      -7.009  -1.207  -2.344  1.00  0.00           H  
HETATM   62  H11 UNL     1      -7.821  -2.735  -2.260  1.00  0.00           H  
HETATM   63  H12 UNL     1      -6.327  -2.727  -0.588  1.00  0.00           H  
HETATM   64  H13 UNL     1      -7.937  -2.940   0.022  1.00  0.00           H  
HETATM   65  H14 UNL     1      -6.834  -1.936   1.632  1.00  0.00           H  
HETATM   66  H15 UNL     1      -8.858   0.032   0.520  1.00  0.00           H  
HETATM   67  H16 UNL     1      -8.181  -0.004   2.232  1.00  0.00           H  
HETATM   68  H17 UNL     1      -8.964  -1.381   1.549  1.00  0.00           H  
HETATM   69  H18 UNL     1      -4.957  -1.147   0.950  1.00  0.00           H  
HETATM   70  H19 UNL     1      -5.680  -0.168   2.995  1.00  0.00           H  
HETATM   71  H20 UNL     1      -6.595   1.099   2.126  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.577   0.639   2.209  1.00  0.00           H  
HETATM   73  H22 UNL     1      -4.516   2.078   2.659  1.00  0.00           H  
HETATM   74  H23 UNL     1      -5.321   2.521   0.596  1.00  0.00           H  
HETATM   75  H24 UNL     1      -3.699   2.994  -0.875  1.00  0.00           H  
HETATM   76  H25 UNL     1      -2.177   3.949   0.532  1.00  0.00           H  
HETATM   77  H26 UNL     1      -3.460   3.476   1.640  1.00  0.00           H  
HETATM   78  H27 UNL     1      -1.753   2.319   2.846  1.00  0.00           H  
HETATM   79  H28 UNL     1      -0.194  -0.526   1.632  1.00  0.00           H  
HETATM   80  H29 UNL     1       0.197   0.789   2.875  1.00  0.00           H  
HETATM   81  H30 UNL     1       1.572   1.901   1.103  1.00  0.00           H  
HETATM   82  H31 UNL     1       4.056  -0.213   4.228  1.00  0.00           H  
HETATM   83  H32 UNL     1       5.034   1.154   3.725  1.00  0.00           H  
HETATM   84  H33 UNL     1       5.033  -1.626   2.400  1.00  0.00           H  
HETATM   85  H34 UNL     1       6.195  -0.883   3.486  1.00  0.00           H  
HETATM   86  H35 UNL     1       7.108  -0.797   1.382  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.790   0.858   1.988  1.00  0.00           H  
HETATM   88  H37 UNL     1       4.768   1.069   0.556  1.00  0.00           H  
HETATM   89  H38 UNL     1       4.926  -0.667   0.012  1.00  0.00           H  
HETATM   90  H39 UNL     1       6.628   1.848  -0.666  1.00  0.00           H  
HETATM   91  H40 UNL     1       5.575   0.870  -1.689  1.00  0.00           H  
HETATM   92  H41 UNL     1       6.104  -1.115  -2.673  1.00  0.00           H  
HETATM   93  H42 UNL     1       7.898  -2.699  -3.435  1.00  0.00           H  
HETATM   94  H43 UNL     1      10.101  -3.447  -3.331  1.00  0.00           H  
HETATM   95  H44 UNL     1      12.385  -3.331  -2.455  1.00  0.00           H  
HETATM   96  H45 UNL     1      13.992  -2.284  -1.011  1.00  0.00           H  
HETATM   97  H46 UNL     1      14.563  -0.552   0.665  1.00  0.00           H  
HETATM   98  H47 UNL     1      12.836   0.975   1.416  1.00  0.00           H  
HETATM   99  H48 UNL     1      10.550   1.766   1.340  1.00  0.00           H  
HETATM  100  H49 UNL     1       8.292   1.657   0.459  1.00  0.00           H  
HETATM  101  H50 UNL     1       1.706  -0.645  -0.456  1.00  0.00           H  
HETATM  102  H51 UNL     1       1.792   1.057  -1.017  1.00  0.00           H  
HETATM  103  H52 UNL     1      -0.180   0.171  -1.921  1.00  0.00           H  
HETATM  104  H53 UNL     1      -0.605  -0.696  -0.348  1.00  0.00           H  
HETATM  105  H54 UNL     1       0.347   2.412  -1.714  1.00  0.00           H  
HETATM  106  H55 UNL     1       0.015   3.326  -0.224  1.00  0.00           H  
HETATM  107  H56 UNL     1      -1.204   3.237  -1.522  1.00  0.00           H  
HETATM  108  H57 UNL     1      -2.402   1.491  -1.920  1.00  0.00           H  
HETATM  109  H58 UNL     1      -2.358  -0.718  -1.438  1.00  0.00           H  
HETATM  110  H59 UNL     1      -2.785  -0.594   0.272  1.00  0.00           H  
HETATM  111  H60 UNL     1      -4.653  -1.251  -1.254  1.00  0.00           H  
HETATM  112  H61 UNL     1      -4.405   0.226  -2.192  1.00  0.00           H  
HETATM  113  H62 UNL     1      -6.218   0.996  -2.189  1.00  0.00           H  
HETATM  114  H63 UNL     1      -7.339   1.301  -0.754  1.00  0.00           H  
HETATM  115  H64 UNL     1      -5.998   2.346  -1.125  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    4   55
CONECT    3   56   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8    9   65
CONECT    8   66   67   68
CONECT    9   10   50   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   50   74
CONECT   13   14   47   75
CONECT   14   15   76   77
CONECT   15   16   16   78
CONECT   16   17   45
CONECT   17   18   79   80
CONECT   18   19   43   81
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27   90   91
CONECT   27   28   28   40
CONECT   28   29   92
CONECT   29   30   30   93
CONECT   30   31   41
CONECT   31   32   32   94
CONECT   32   33   95
CONECT   33   34   34   42
CONECT   34   35   96
CONECT   35   36   36   97
CONECT   36   37   98
CONECT   37   38   38   42
CONECT   38   39   99
CONECT   39   40   40  100
CONECT   40   41
CONECT   41   42   42
CONECT   43   44  101  102
CONECT   44   45  103  104
CONECT   45   46   47
CONECT   46  105  106  107
CONECT   47   48  108
CONECT   48   49  109  110
CONECT   49   50  111  112
CONECT   50   51
CONECT   51  113  114  115
END

HMDB0247687
     RDKit          3D
Cholesteryl (pyren-1-yl)hexanoate
115122  0  0  0  0  0  0  0  0999 V2000
  -11.4864   -0.8204   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3592   -1.7700   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8237   -2.0991   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0637   -1.1039   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892   -1.7065   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2788   -2.0795   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -1.1838    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2697   -0.5265    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -0.3858    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    0.4239    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    1.2266    1.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.6507    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.2215   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    3.0597    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    2.2442    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    1.4240    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    0.5335    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.8029    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.1447    1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    0.8620    2.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    2.1389    2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    0.2736    3.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.6072    2.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -0.0615    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    0.2577    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    0.7828   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -0.0816   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   -1.0651   -2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -1.9321   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -1.8402   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3324   -2.6972   -2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320   -2.6477   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328   -1.6809   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2293   -1.6024   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5518   -0.6383    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660    0.2151    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2783    0.1433    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2911    1.0112    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0080    0.9428    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6809   -0.0163   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   -0.9003   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471   -0.8198   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.3565   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    0.2268   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    1.3958   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    2.6557   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    1.2931   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -0.1389   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -0.1855   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296    0.5599   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933    1.2539   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2385    0.1659   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4540   -0.7879   -3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4588   -1.1324   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5081   -2.6703   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1929   -2.7970    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9050   -2.4331   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8631   -1.1422    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9996   -0.9935   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1201    0.0148   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086   -1.2072   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8212   -2.7351   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -2.7270   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9370   -2.9396    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344   -1.9360    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8579    0.0318    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805   -0.0043    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9645   -1.3805    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -1.1466    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802   -0.1683    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947    1.0989    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    0.6387    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    2.0778    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    2.5207    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986    2.9938   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    3.9493    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    3.4757    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    2.3186    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.5257    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.7887    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    1.9006    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.2131    4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342    1.1543    3.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.6264    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -0.8833    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -0.7971    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    0.8582    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    1.0686    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.6666    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    1.8484   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    0.8702   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -1.1149   -2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -2.6993   -3.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1012   -3.4472   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   -3.3309   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9920   -2.2845   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627   -0.5517    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8360    0.9749    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5503    1.7664    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921    1.6572    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.6452   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.0568   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.1709   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -0.6963   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    2.4120   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    3.3258   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    3.2372   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    1.4909   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.7182   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.5943    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -1.2513   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    0.2263   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    0.9962   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390    1.3006   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    2.3459   -1.1246 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

Value	Source
Cholesteryl (pyren-1-yl)hexanoic acid	Generator

Chemical Formula

C₄₉H₆₄O₂

Average Molecular Weight

685.049

Monoisotopic Molecular Weight

684.490631301

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 6-(pyren-1-yl)hexanoate

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 6-(pyren-1-yl)hexanoate

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)CCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

InChI Identifier

InChI=1S/C49H64O2/c1-32(2)11-9-12-33(3)42-25-26-43-41-24-22-38-31-39(27-29-48(38,4)44(41)28-30-49(42,43)5)51-45(50)16-8-6-7-13-34-17-18-37-20-19-35-14-10-15-36-21-23-40(34)47(37)46(35)36/h10,14-15,17-23,32-33,39,41-44H,6-9,11-13,16,24-31H2,1-5H3

InChI Key

YRAVQIYIXJZCDI-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
Pyrene
Phenanthrene
Naphthalene
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	10.12	ALOGPS
logP	13.48	ChemAxon
logS	-9.2	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	13	ChemAxon
Refractivity	213.56 m³·mol⁻¹	ChemAxon
Polarizability	86.86 Å³	ChemAxon
Number of Rings	8	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-2H]-	291.888	30932474
DeepCCS	[M+Na]+	266.568	30932474
AllCCS	[M+H]+	271.2	32859911
AllCCS	[M+H-H2O]+	270.8	32859911
AllCCS	[M+NH4]+	271.5	32859911
AllCCS	[M+Na]+	271.6	32859911
AllCCS	[M-H]-	224.2	32859911
AllCCS	[M+Na-2H]-	228.9	32859911
AllCCS	[M+HCOO]-	234.2	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl (pyren-1-yl)hexanoate 10V, Positive-QTOF	splash10-00kr-0034029000-b53f1e4d9c41a1d2d279	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl (pyren-1-yl)hexanoate 20V, Positive-QTOF	splash10-0ab9-8093067000-0c46baa1f7a052217277	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl (pyren-1-yl)hexanoate 40V, Positive-QTOF	splash10-01di-0090000000-99c20f3c5c1d79ac6e33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl (pyren-1-yl)hexanoate 10V, Negative-QTOF	splash10-001i-0000009000-227bef6cfc3a1f5a0bc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl (pyren-1-yl)hexanoate 20V, Negative-QTOF	splash10-001i-0002009000-c9c7a8879ac31ad6ca2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl (pyren-1-yl)hexanoate 40V, Negative-QTOF	splash10-0w30-0192002000-6793f8dbf5556aef60e9	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

2848122

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3612798

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 Cholesteryl (pyren-1-yl)hexanoate (HMDB0247687)

MOL for HMDB0247687 (Cholesteryl (pyren-1-yl)hexanoate)

3D MOL for HMDB0247687 (Cholesteryl (pyren-1-yl)hexanoate)

3D SDF for HMDB0247687 (Cholesteryl (pyren-1-yl)hexanoate)

3D-SDF for HMDB0247687 (Cholesteryl (pyren-1-yl)hexanoate)

PDB for HMDB0247687 (Cholesteryl (pyren-1-yl)hexanoate)

3D PDB for HMDB0247687 (Cholesteryl (pyren-1-yl)hexanoate)

SMILES for HMDB0247687 (Cholesteryl (pyren-1-yl)hexanoate)

INCHI for HMDB0247687 (Cholesteryl (pyren-1-yl)hexanoate)

Structure for HMDB0247687 (Cholesteryl (pyren-1-yl)hexanoate)

3D Structure for HMDB0247687 (Cholesteryl (pyren-1-yl)hexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra