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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:34:07 UTC

Update Date

2021-09-26 23:17:59 UTC

HMDB ID

HMDB0260062

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

Description

AC1LCLRN belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. AC1LCLRN is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (10r,13r,17r)-3-hexadecoxy-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene 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


  Mrv1533004251514032D          

 44 47  0  0  0  0            999 V2000
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7589  -14.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6183  -15.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2827  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622  -16.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4253  -15.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9773  -15.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6802  -14.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4872  -14.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7421  -13.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5491  -13.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8040  -12.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1011  -13.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 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
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
M  END

HMDB0260062
     RDKit          3D
(10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4...
122125  0  0  0  0  0  0  0  0999 V2000
   12.6437   -0.9016    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6302   -1.8316   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7193   -1.8908   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6073   -0.6796   -2.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040    0.1696   -2.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368    0.8560   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8639    1.7147   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654    0.8882   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    1.7345   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    2.4169   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590    1.4167    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.4582    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -0.5264    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    0.0536    2.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.7789    3.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -0.0094    3.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -0.5582    2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.1507    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -0.3560   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    0.0217   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.1046    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    1.0048    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -1.3790    1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.8468    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -1.0099    2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -0.7514    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    0.1819    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    0.1341   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    0.2078   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076   -0.5342   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936   -2.0350   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7982   -0.0832    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8032   -0.6073   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3752   -0.1838   -2.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1590    0.0732   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2513   -0.3977   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6125    0.1270   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9037    1.5601   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1518    2.4131   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5959    2.1036   -2.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112   -0.5469    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -0.7324    2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897   -0.1612    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -2.1462    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   -0.0291    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3303   -0.5458   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2530   -1.3887    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420   -2.9088   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346   -1.7464   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410   -2.3553   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0293   -2.7115   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824   -0.9368   -3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893    0.0364   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -0.4405   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742    0.9914   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9912    1.5768   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0222    0.2542   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300    2.2274   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    2.4752   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511    0.0287   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    0.3881   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684    2.5661   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    1.1552   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863    3.1777   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.9127   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    1.9720    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936    0.8240    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.9612    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -0.1168   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370   -0.9221    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -1.3933    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    0.7567    3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -0.7832    3.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    1.6892    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    1.1787    4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -0.6662    4.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    0.7844    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -1.8870    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.6154    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.8921   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.5374   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.0967   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.8332    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.6405    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.4797    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -2.7620    3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762   -1.6692    3.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.1583    3.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -1.7365    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    1.2165    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.7983   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.0093   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.2687   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.1765   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049   -2.4847   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -2.2361   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -2.5658    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633    1.0335    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9273   -1.6976   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066   -0.9445   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1722   -0.0098   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621    0.7672   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4278   -0.0911    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9171    1.1603   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9312   -0.3019   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3542   -1.5416   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3715   -0.4196   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9387   -0.2563   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0123    1.7855   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3345    2.9532   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7877    1.8313    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8240    3.2558   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0610    3.1070   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251514032D          

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M  END
> <DATABASE_ID>
HMDB0260062

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H78O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-44-37-28-30-42(5)36(33-37)24-25-38-40-27-26-39(35(4)23-21-22-34(2)3)43(40,6)31-29-41(38)42/h24,34-35,37-41H,7-23,25-33H2,1-6H3

> <INCHI_KEY>
UYLSRAUTYHWBOU-UHFFFAOYSA-N

> <FORMULA>
C43H78O

> <MOLECULAR_WEIGHT>
611.096

> <EXACT_MASS>
610.605267132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.61138032005563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hexadecyloxy)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene

> <ALOGPS_LOGP>
10.84

> <JCHEM_LOGP>
14.414738529000001

> <ALOGPS_LOGS>
-7.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.146701496101

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
194.4533

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hexadecyloxy)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260062
     RDKit          3D
(10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4...
122125  0  0  0  0  0  0  0  0999 V2000
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    5.1121   -0.7832    3.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    1.6892    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    1.1787    4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -0.6662    4.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    0.7844    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -1.8870    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.6154    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.8921   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.5374   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.0967   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.8332    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.6405    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.4797    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -2.7620    3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762   -1.6692    3.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.1583    3.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -1.7365    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    1.2165    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.7983   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.0093   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.2687   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.1765   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049   -2.4847   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -2.2361   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -2.5658    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633    1.0335    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9273   -1.6976   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066   -0.9445   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1722   -0.0098   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621    0.7672   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4278   -0.0911    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9171    1.1603   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9312   -0.3019   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3542   -1.5416   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3715   -0.4196   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9387   -0.2563   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0123    1.7855   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3345    2.9532   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7877    1.8313    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8240    3.2558   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0665    1.4819   -3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0610    3.1070   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5108    2.2342   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9036    0.1921    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6996   -1.5468    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.0737    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482   -1.7591    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    0.9389    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -2.6323    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -2.9190    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
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M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      29.341 -23.100   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.676 -24.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.750 -27.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.487 -28.750   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.861 -30.157   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.330 -29.996   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.994 -28.430   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.024 -29.575   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.470 -26.966   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.976 -26.645   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.452 -25.181   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.958 -24.861   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.434 -23.396   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.989 -26.005   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   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   35                                             
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   31                                             
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   21   36                                                  
CONECT   36   35   18                                                       
CONECT   37   28   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0260062
HETATM    1  C1  UNL     1      12.644  -0.902   0.102  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.630  -1.832  -0.497  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.719  -1.891  -1.974  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.607  -0.680  -2.788  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.404   0.170  -2.752  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.137   0.856  -1.475  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.864   1.715  -1.531  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.665   0.888  -1.825  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.425   1.735  -1.855  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.237   2.417  -0.522  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.159   1.417   0.600  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.027   0.458   0.420  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.059  -0.526   1.568  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.899   0.054   2.916  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.672   0.779   3.257  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.374  -0.009   3.241  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.891  -0.558   2.249  1.00  0.00           O  
HETATM   18  C17 UNL     1       1.454  -1.151   1.233  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.115  -0.356  -0.002  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.294   0.022  -0.150  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.221  -0.105   1.036  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.770   1.005   2.009  1.00  0.00           C  
HETATM   23  C22 UNL     1      -0.951  -1.379   1.757  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.775  -1.847   2.646  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.018  -1.010   2.888  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.540  -0.751   1.521  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.630   0.182   0.736  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.046   0.134  -0.710  1.00  0.00           C  
HETATM   29  C28 UNL     1      -4.513   0.208  -0.950  1.00  0.00           C  
HETATM   30  C29 UNL     1      -5.408  -0.534  -0.008  1.00  0.00           C  
HETATM   31  C30 UNL     1      -5.294  -2.035  -0.172  1.00  0.00           C  
HETATM   32  C31 UNL     1      -6.798  -0.083   0.098  1.00  0.00           C  
HETATM   33  C32 UNL     1      -7.803  -0.607  -0.904  1.00  0.00           C  
HETATM   34  C33 UNL     1      -7.375  -0.184  -2.273  1.00  0.00           C  
HETATM   35  C34 UNL     1      -9.159   0.073  -0.598  1.00  0.00           C  
HETATM   36  C35 UNL     1     -10.251  -0.398  -1.479  1.00  0.00           C  
HETATM   37  C36 UNL     1     -11.612   0.127  -1.262  1.00  0.00           C  
HETATM   38  C37 UNL     1     -11.904   1.560  -1.395  1.00  0.00           C  
HETATM   39  C38 UNL     1     -11.152   2.413  -0.420  1.00  0.00           C  
HETATM   40  C39 UNL     1     -11.596   2.104  -2.782  1.00  0.00           C  
HETATM   41  C40 UNL     1      -7.211  -0.547   1.508  1.00  0.00           C  
HETATM   42  C41 UNL     1      -5.930  -0.732   2.281  1.00  0.00           C  
HETATM   43  C42 UNL     1      -4.890  -0.161   1.406  1.00  0.00           C  
HETATM   44  C43 UNL     1       0.296  -2.146   1.452  1.00  0.00           C  
HETATM   45  H1  UNL     1      12.170  -0.029   0.608  1.00  0.00           H  
HETATM   46  H2  UNL     1      13.330  -0.546  -0.676  1.00  0.00           H  
HETATM   47  H3  UNL     1      13.253  -1.389   0.904  1.00  0.00           H  
HETATM   48  H4  UNL     1      11.942  -2.909  -0.163  1.00  0.00           H  
HETATM   49  H5  UNL     1      10.635  -1.746  -0.094  1.00  0.00           H  
HETATM   50  H6  UNL     1      12.741  -2.355  -2.219  1.00  0.00           H  
HETATM   51  H7  UNL     1      11.029  -2.711  -2.367  1.00  0.00           H  
HETATM   52  H8  UNL     1      11.782  -0.937  -3.896  1.00  0.00           H  
HETATM   53  H9  UNL     1      12.489   0.036  -2.594  1.00  0.00           H  
HETATM   54  H10 UNL     1       9.514  -0.440  -3.097  1.00  0.00           H  
HETATM   55  H11 UNL     1      10.574   0.991  -3.520  1.00  0.00           H  
HETATM   56  H12 UNL     1      10.991   1.577  -1.292  1.00  0.00           H  
HETATM   57  H13 UNL     1      10.022   0.254  -0.577  1.00  0.00           H  
HETATM   58  H14 UNL     1       8.730   2.227  -0.554  1.00  0.00           H  
HETATM   59  H15 UNL     1       9.003   2.475  -2.309  1.00  0.00           H  
HETATM   60  H16 UNL     1       7.551   0.029  -1.111  1.00  0.00           H  
HETATM   61  H17 UNL     1       7.717   0.388  -2.826  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.568   2.566  -2.602  1.00  0.00           H  
HETATM   63  H19 UNL     1       5.518   1.155  -2.119  1.00  0.00           H  
HETATM   64  H20 UNL     1       6.986   3.178  -0.312  1.00  0.00           H  
HETATM   65  H21 UNL     1       5.222   2.913  -0.589  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.071   1.972   1.569  1.00  0.00           H  
HETATM   67  H23 UNL     1       7.094   0.824   0.695  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.045   0.961   0.305  1.00  0.00           H  
HETATM   69  H25 UNL     1       5.198  -0.117  -0.511  1.00  0.00           H  
HETATM   70  H26 UNL     1       6.137  -0.922   1.535  1.00  0.00           H  
HETATM   71  H27 UNL     1       4.462  -1.393   1.311  1.00  0.00           H  
HETATM   72  H28 UNL     1       5.765   0.757   3.117  1.00  0.00           H  
HETATM   73  H29 UNL     1       5.112  -0.783   3.654  1.00  0.00           H  
HETATM   74  H30 UNL     1       3.586   1.689   2.610  1.00  0.00           H  
HETATM   75  H31 UNL     1       3.787   1.179   4.300  1.00  0.00           H  
HETATM   76  H32 UNL     1       2.417  -0.666   4.227  1.00  0.00           H  
HETATM   77  H33 UNL     1       1.631   0.784   3.677  1.00  0.00           H  
HETATM   78  H34 UNL     1       2.272  -1.887   0.837  1.00  0.00           H  
HETATM   79  H35 UNL     1       1.703   0.615   0.117  1.00  0.00           H  
HETATM   80  H36 UNL     1       1.524  -0.892  -0.907  1.00  0.00           H  
HETATM   81  H37 UNL     1      -0.690  -0.537  -1.038  1.00  0.00           H  
HETATM   82  H38 UNL     1      -0.335   1.097  -0.526  1.00  0.00           H  
HETATM   83  H39 UNL     1      -1.512   1.833   2.053  1.00  0.00           H  
HETATM   84  H40 UNL     1      -0.659   0.640   3.026  1.00  0.00           H  
HETATM   85  H41 UNL     1       0.174   1.480   1.690  1.00  0.00           H  
HETATM   86  H42 UNL     1      -1.646  -2.762   3.212  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.776  -1.669   3.399  1.00  0.00           H  
HETATM   88  H44 UNL     1      -2.847  -0.158   3.531  1.00  0.00           H  
HETATM   89  H45 UNL     1      -3.446  -1.737   0.963  1.00  0.00           H  
HETATM   90  H46 UNL     1      -2.958   1.216   1.078  1.00  0.00           H  
HETATM   91  H47 UNL     1      -2.675  -0.798  -1.211  1.00  0.00           H  
HETATM   92  H48 UNL     1      -2.590   1.009  -1.216  1.00  0.00           H  
HETATM   93  H49 UNL     1      -4.824   1.269  -0.966  1.00  0.00           H  
HETATM   94  H50 UNL     1      -4.670  -0.177  -1.998  1.00  0.00           H  
HETATM   95  H51 UNL     1      -6.105  -2.485  -0.776  1.00  0.00           H  
HETATM   96  H52 UNL     1      -4.361  -2.236  -0.764  1.00  0.00           H  
HETATM   97  H53 UNL     1      -5.293  -2.566   0.803  1.00  0.00           H  
HETATM   98  H54 UNL     1      -6.863   1.033   0.150  1.00  0.00           H  
HETATM   99  H55 UNL     1      -7.927  -1.698  -0.891  1.00  0.00           H  
HETATM  100  H56 UNL     1      -6.707  -0.944  -2.761  1.00  0.00           H  
HETATM  101  H57 UNL     1      -8.172  -0.010  -3.005  1.00  0.00           H  
HETATM  102  H58 UNL     1      -6.762   0.767  -2.248  1.00  0.00           H  
HETATM  103  H59 UNL     1      -9.428  -0.091   0.456  1.00  0.00           H  
HETATM  104  H60 UNL     1      -8.917   1.160  -0.786  1.00  0.00           H  
HETATM  105  H61 UNL     1      -9.931  -0.302  -2.551  1.00  0.00           H  
HETATM  106  H62 UNL     1     -10.354  -1.542  -1.387  1.00  0.00           H  
HETATM  107  H63 UNL     1     -12.372  -0.420  -1.925  1.00  0.00           H  
HETATM  108  H64 UNL     1     -11.939  -0.256  -0.232  1.00  0.00           H  
HETATM  109  H65 UNL     1     -13.012   1.786  -1.251  1.00  0.00           H  
HETATM  110  H66 UNL     1     -10.334   2.953  -0.934  1.00  0.00           H  
HETATM  111  H67 UNL     1     -10.788   1.831   0.432  1.00  0.00           H  
HETATM  112  H68 UNL     1     -11.824   3.256  -0.057  1.00  0.00           H  
HETATM  113  H69 UNL     1     -12.066   1.482  -3.578  1.00  0.00           H  
HETATM  114  H70 UNL     1     -12.061   3.107  -2.849  1.00  0.00           H  
HETATM  115  H71 UNL     1     -10.511   2.234  -2.941  1.00  0.00           H  
HETATM  116  H72 UNL     1      -7.904   0.192   1.968  1.00  0.00           H  
HETATM  117  H73 UNL     1      -7.700  -1.547   1.468  1.00  0.00           H  
HETATM  118  H74 UNL     1      -6.011  -0.074   3.196  1.00  0.00           H  
HETATM  119  H75 UNL     1      -5.748  -1.759   2.625  1.00  0.00           H  
HETATM  120  H76 UNL     1      -4.846   0.939   1.448  1.00  0.00           H  
HETATM  121  H77 UNL     1       0.134  -2.632   0.481  1.00  0.00           H  
HETATM  122  H78 UNL     1       0.544  -2.919   2.184  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18
CONECT   18   19   44   78
CONECT   19   20   79   80
CONECT   20   21   81   82
CONECT   21   22   23   27
CONECT   22   83   84   85
CONECT   23   24   24   44
CONECT   24   25   86
CONECT   25   26   87   88
CONECT   26   27   43   89
CONECT   27   28   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   32   43
CONECT   31   95   96   97
CONECT   32   33   41   98
CONECT   33   34   35   99
CONECT   34  100  101  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37   38  107  108
CONECT   38   39   40  109
CONECT   39  110  111  112
CONECT   40  113  114  115
CONECT   41   42  116  117
CONECT   42   43  118  119
CONECT   43  120
CONECT   44  121  122
END

HMDB0260062
     RDKit          3D
(10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4...
122125  0  0  0  0  0  0  0  0999 V2000
   12.6437   -0.9016    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6302   -1.8316   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7193   -1.8908   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6073   -0.6796   -2.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040    0.1696   -2.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368    0.8560   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8639    1.7147   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654    0.8882   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    1.7345   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    2.4169   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590    1.4167    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.4582    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -0.5264    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    0.0536    2.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.7789    3.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -0.0094    3.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -0.5582    2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.1507    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -0.3560   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    0.0217   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.1046    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    1.0048    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -1.3790    1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.8468    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -1.0099    2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -0.7514    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    0.1819    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    0.1341   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    0.2078   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076   -0.5342   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936   -2.0350   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7982   -0.0832    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8032   -0.6073   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3752   -0.1838   -2.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1590    0.0732   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2513   -0.3977   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6125    0.1270   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9037    1.5601   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1518    2.4131   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5959    2.1036   -2.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112   -0.5469    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -0.7324    2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897   -0.1612    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -2.1462    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   -0.0291    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3303   -0.5458   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2530   -1.3887    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420   -2.9088   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346   -1.7464   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410   -2.3553   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0293   -2.7115   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824   -0.9368   -3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893    0.0364   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -0.4405   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742    0.9914   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9912    1.5768   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0222    0.2542   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300    2.2274   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    2.4752   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511    0.0287   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    0.3881   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684    2.5661   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    1.1552   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863    3.1777   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.9127   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    1.9720    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936    0.8240    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.9612    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -0.1168   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370   -0.9221    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -1.3933    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    0.7567    3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -0.7832    3.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    1.6892    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    1.1787    4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -0.6662    4.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    0.7844    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -1.8870    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.6154    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.8921   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.5374   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.0967   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.8332    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.6405    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.4797    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -2.7620    3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762   -1.6692    3.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.1583    3.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -1.7365    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    1.2165    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.7983   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.0093   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.2687   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.1765   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049   -2.4847   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -2.2361   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -2.5658    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633    1.0335    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9273   -1.6976   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066   -0.9445   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1722   -0.0098   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621    0.7672   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4278   -0.0911    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9171    1.1603   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9312   -0.3019   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3542   -1.5416   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3715   -0.4196   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9387   -0.2563   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0123    1.7855   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3345    2.9532   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7877    1.8313    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8240    3.2558   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0665    1.4819   -3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0610    3.1070   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5108    2.2342   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9036    0.1921    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6996   -1.5468    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.0737    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482   -1.7591    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    0.9389    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -2.6323    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -2.9190    2.1838 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

C₄₃H₇₈O

Average Molecular Weight

611.096

Monoisotopic Molecular Weight

610.605267132

IUPAC Name

5-(hexadecyloxy)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene

Traditional Name

5-(hexadecyloxy)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

InChI Identifier

InChI=1S/C43H78O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-44-37-28-30-42(5)36(33-37)24-25-38-40-27-26-39(35(4)23-21-22-34(2)3)43(40,6)31-29-41(38)42/h24,34-35,37-41H,7-23,25-33H2,1-6H3

InChI Key

UYLSRAUTYHWBOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Delta-5-steroid
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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)

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	10.84	ALOGPS
logP	14.41	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	194.45 m³·mol⁻¹	ChemAxon
Polarizability	84.61 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
AllCCS	[M+H]+	256.653	32859911
AllCCS	[M+H-H2O]+	256.293	32859911
AllCCS	[M+Na]+	257.04	32859911
AllCCS	[M+NH4]+	256.958	32859911
AllCCS	[M-H]-	208.271	32859911
AllCCS	[M+Na-2H]-	214.114	32859911
AllCCS	[M+HCOO]-	220.624	32859911
DeepCCS	[M+H]+	261.594	30932474
DeepCCS	[M-H]-	259.236	30932474
DeepCCS	[M-2H]-	292.433	30932474
DeepCCS	[M+Na]+	268.937	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene	CCCCCCCCCCCCCCCCOC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	4183.4	Standard polar	33892256
(10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene	CCCCCCCCCCCCCCCCOC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	4590.9	Standard non polar	33892256
(10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene	CCCCCCCCCCCCCCCCOC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	4455.3	Semi standard non polar	33892256

Spectra

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

632795

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 (10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (HMDB0260062)

MOL for HMDB0260062 ((10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)

3D MOL for HMDB0260062 ((10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)

3D SDF for HMDB0260062 ((10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)

3D-SDF for HMDB0260062 ((10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)

PDB for HMDB0260062 ((10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)

3D PDB for HMDB0260062 ((10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)

SMILES for HMDB0260062 ((10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)

INCHI for HMDB0260062 ((10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)

Structure for HMDB0260062 ((10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)

3D Structure for HMDB0260062 ((10R,13R,17R)-3-Hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized