MiMeDB: Showing metabocard for 2,3-di-O-(3'R,7'R,11 'R,15 '-tetramethylhexadecyl)-sn-glycerol (MMDBc0006383)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:37:10 UTC

Update Date

2024-04-30 19:33:57 UTC

Metabolite ID

MMDBc0006383

Metabolite Identification

Common Name

2,3-di-O-(3'R,7'R,11 'R,15 '-tetramethylhexadecyl)-sn-glycerol

Description

2,3-DI-Phytanyl-glycerol belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review very few articles have been published on 2,3-DI-Phytanyl-glycerol.

Structure

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


  Mrv1533004251505102D          

 46 45  0  0  0  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   10.6065    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
 12 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
 17 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

HMDB0245415
     RDKit          3D
2,3-DI-Phytanyl-glycerol
134133  0  0  0  0  0  0  0  0999 V2000
  -14.2169   -2.0538    1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0593   -2.5312    2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9084   -4.0103    2.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7734   -1.7808    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4401   -2.0212    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2585   -1.2712    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9487   -1.4718    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8190   -1.1592    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8897   -0.5828    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098   -0.8740   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7301   -0.0991   -2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -0.1994   -1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    0.2400   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    0.2178   -2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715    1.5654   -3.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.7959   -2.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    3.2367   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    3.4276   -3.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    2.6142   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    3.2566   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    3.0500   -2.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    1.8059   -2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    1.2302   -1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -0.1980   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.2397   -3.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    1.1701   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    1.9250    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.7867    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.4552    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.6767    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    0.0798    2.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    0.1382    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    1.4864    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    1.6478    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    3.2140    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090    1.4492    2.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142    0.1958    3.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9684   -1.0531    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1699   -1.1403    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725   -0.9316    2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0524   -0.4716    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035   -0.5824   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6773   -2.0326   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -2.0674   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7263   -1.3663   -2.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210   -3.4679   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3321   -2.6717    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1893   -0.9741    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1521   -2.2324    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2923   -2.2893    3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8390   -4.2815    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3018   -4.2940    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4436   -4.5092    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0151   -2.1750    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9460   -0.7202    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4262   -3.1049    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3231   -1.6237   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1450   -1.4098   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5410   -0.1699    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492   -2.5176    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8255   -0.6180    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7066   -2.0433    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5500   -0.4050    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3352    0.4658    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0012   -0.5361    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5485   -1.9898   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7155   -0.7411   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1083    0.9725   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8185   -0.3875   -3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   -1.3491   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    1.0388    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -0.6118    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.5287   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -0.0370   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -0.4915   -3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    1.6524   -4.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    1.5446   -3.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280    2.8914   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    3.6415   -3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    4.3421   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    4.2375   -3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    3.8378   -4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.5022   -4.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.5397   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    2.7322   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    2.9135   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    4.3677   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    1.8985   -3.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.0774   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.8304   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.7912   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.7001   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -1.1030   -4.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    2.9769   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    1.6274   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    2.5531    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    2.1140    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.5876    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -1.1869    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -0.3070    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -1.4446    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    0.6852    3.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -1.0014    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641   -0.4731    3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.4478    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    2.0377    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    2.0729    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873    1.2118    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    3.6690    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999    3.3929    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778    3.4978    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    2.2110    3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    1.9376    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    0.0368    4.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    0.4083    4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -1.3068    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680   -1.8971    3.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2302   -2.2731    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3519   -0.8866    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5338   -1.6609    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3938    0.0717    2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8750   -2.4963   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251505102D          

 46 45  0  0  0  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   10.6065    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
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  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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 23 24  1  0  0  0  0
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 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006383

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3

> <INCHI_KEY>
ISDBCJSGCHUHFI-UHFFFAOYSA-N

> <FORMULA>
C43H88O3

> <MOLECULAR_WEIGHT>
653.174

> <EXACT_MASS>
652.673346694

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
88.37474709327833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propan-1-ol

> <ALOGPS_LOGP>
10.10

> <JCHEM_LOGP>
15.060837744666664

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.603089442794545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.972408677721667

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
204.57850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
archaeol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245415
     RDKit          3D
2,3-DI-Phytanyl-glycerol
134133  0  0  0  0  0  0  0  0999 V2000
  -14.2169   -2.0538    1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0593   -2.5312    2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3012    1.8059   -2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    1.2302   -1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -0.1980   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.2397   -3.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    1.1701   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7738    1.7867    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.4552    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.6767    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    0.0798    2.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    0.1382    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    1.4864    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    1.6478    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    3.2140    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7142    0.1958    3.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1699   -1.1403    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0524   -0.4716    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035   -0.5824   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6773   -2.0326   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -2.0674   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7263   -1.3663   -2.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210   -3.4679   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3321   -2.6717    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5410   -0.1699    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492   -2.5176    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8255   -0.6180    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7066   -2.0433    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8185   -0.3875   -3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4572    1.0388    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7265    1.5446   -3.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8713    3.6415   -3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    4.3421   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    4.2375   -3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    3.8378   -4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.5022   -4.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.5397   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    2.7322   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    2.9135   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5340    1.0774   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7290   -0.7912   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.7001   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -1.1030   -4.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    2.9769   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    1.6274   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    2.5531    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    2.1140    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.5876    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -1.1869    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -0.3070    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -1.4446    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    0.6852    3.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -1.0014    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641   -0.4731    3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.4478    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    2.0377    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    2.0729    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873    1.2118    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    3.6690    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999    3.3929    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778    3.4978    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    2.2110    3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    1.9376    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6651    0.4083    4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -1.3068    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680   -1.8971    3.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2302   -2.2731    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3519   -0.8866    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5338   -1.6609    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3938    0.0717    2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    0.6136    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223   -0.8793   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061   -0.1626   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1405    0.0271   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194   -2.5823    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -2.4963   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6860   -1.4564   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214   -1.5873   -3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -0.2741   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5484   -1.6684   -3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1518   -3.6516   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5669   -4.1651   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9830   -3.6876   -2.6188 H   0  0  0  0  0  0  0  0  0  0  0  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      34.293  21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.626  23.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.961  23.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.296  23.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.630  22.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.630  23.649   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      52.964  21.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      54.298  22.109   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      55.632  21.339   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      56.965  22.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      58.299  21.339   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.299  19.799   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      59.633  19.029   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      59.633  22.109   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      62.300  22.109   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      63.634  21.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      63.634  19.799   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      68.968  19.799   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      74.303  19.799   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      80.971  22.109   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      79.638  19.799   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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0245415
HETATM    1  C1  UNL     1     -14.217  -2.054   1.562  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.059  -2.531   2.422  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.908  -4.010   2.285  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.773  -1.781   2.021  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.440  -2.021   0.600  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.259  -1.271   0.123  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.949  -1.472   0.742  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.819  -1.159   2.204  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.890  -0.583   0.053  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.710  -0.874  -1.372  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.730  -0.099  -2.172  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.314  -0.199  -1.788  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.866   0.240  -0.455  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.412   0.218  -2.963  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.672   1.565  -3.454  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.427   2.796  -2.716  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.024   3.237  -2.461  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.318   3.428  -3.801  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.227   2.614  -1.407  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.815   3.257  -1.324  1.00  0.00           C  
HETATM   21  O1  UNL     1      -0.110   3.050  -2.451  1.00  0.00           O  
HETATM   22  C21 UNL     1       0.301   1.806  -2.795  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.413   1.230  -1.976  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.683  -0.198  -2.476  1.00  0.00           C  
HETATM   25  O2  UNL     1       2.012  -0.240  -3.805  1.00  0.00           O  
HETATM   26  O3  UNL     1       1.111   1.170  -0.646  1.00  0.00           O  
HETATM   27  C24 UNL     1       2.063   1.925   0.095  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.774   1.787   1.557  1.00  0.00           C  
HETATM   29  C26 UNL     1       1.964   0.455   2.153  1.00  0.00           C  
HETATM   30  C27 UNL     1       1.190  -0.677   1.494  1.00  0.00           C  
HETATM   31  C28 UNL     1       3.152   0.080   2.926  1.00  0.00           C  
HETATM   32  C29 UNL     1       4.537   0.138   2.410  1.00  0.00           C  
HETATM   33  C30 UNL     1       5.061   1.486   2.132  1.00  0.00           C  
HETATM   34  C31 UNL     1       6.451   1.648   1.624  1.00  0.00           C  
HETATM   35  C32 UNL     1       6.590   3.214   1.342  1.00  0.00           C  
HETATM   36  C33 UNL     1       7.509   1.449   2.632  1.00  0.00           C  
HETATM   37  C34 UNL     1       7.714   0.196   3.350  1.00  0.00           C  
HETATM   38  C35 UNL     1       7.968  -1.053   2.597  1.00  0.00           C  
HETATM   39  C36 UNL     1       9.170  -1.140   1.737  1.00  0.00           C  
HETATM   40  C37 UNL     1      10.473  -0.932   2.470  1.00  0.00           C  
HETATM   41  C38 UNL     1       9.052  -0.472   0.427  1.00  0.00           C  
HETATM   42  C39 UNL     1      10.303  -0.582  -0.426  1.00  0.00           C  
HETATM   43  C40 UNL     1      10.677  -2.033  -0.719  1.00  0.00           C  
HETATM   44  C41 UNL     1      11.938  -2.067  -1.586  1.00  0.00           C  
HETATM   45  C42 UNL     1      11.726  -1.366  -2.906  1.00  0.00           C  
HETATM   46  C43 UNL     1      12.421  -3.468  -1.687  1.00  0.00           C  
HETATM   47  H1  UNL     1     -14.332  -2.672   0.630  1.00  0.00           H  
HETATM   48  H2  UNL     1     -14.189  -0.974   1.364  1.00  0.00           H  
HETATM   49  H3  UNL     1     -15.152  -2.232   2.145  1.00  0.00           H  
HETATM   50  H4  UNL     1     -13.292  -2.289   3.478  1.00  0.00           H  
HETATM   51  H5  UNL     1     -11.839  -4.281   2.392  1.00  0.00           H  
HETATM   52  H6  UNL     1     -13.302  -4.294   1.289  1.00  0.00           H  
HETATM   53  H7  UNL     1     -13.444  -4.509   3.120  1.00  0.00           H  
HETATM   54  H8  UNL     1     -11.015  -2.175   2.734  1.00  0.00           H  
HETATM   55  H9  UNL     1     -11.946  -0.720   2.261  1.00  0.00           H  
HETATM   56  H10 UNL     1     -11.426  -3.105   0.328  1.00  0.00           H  
HETATM   57  H11 UNL     1     -12.323  -1.624  -0.004  1.00  0.00           H  
HETATM   58  H12 UNL     1     -10.145  -1.410  -1.000  1.00  0.00           H  
HETATM   59  H13 UNL     1     -10.541  -0.170   0.186  1.00  0.00           H  
HETATM   60  H14 UNL     1      -8.549  -2.518   0.596  1.00  0.00           H  
HETATM   61  H15 UNL     1      -7.826  -0.618   2.340  1.00  0.00           H  
HETATM   62  H16 UNL     1      -8.707  -2.043   2.861  1.00  0.00           H  
HETATM   63  H17 UNL     1      -9.550  -0.405   2.563  1.00  0.00           H  
HETATM   64  H18 UNL     1      -8.335   0.466   0.144  1.00  0.00           H  
HETATM   65  H19 UNL     1      -7.001  -0.536   0.694  1.00  0.00           H  
HETATM   66  H20 UNL     1      -7.548  -1.990  -1.466  1.00  0.00           H  
HETATM   67  H21 UNL     1      -8.715  -0.741  -1.886  1.00  0.00           H  
HETATM   68  H22 UNL     1      -7.108   0.972  -2.149  1.00  0.00           H  
HETATM   69  H23 UNL     1      -6.818  -0.388  -3.259  1.00  0.00           H  
HETATM   70  H24 UNL     1      -5.117  -1.349  -1.786  1.00  0.00           H  
HETATM   71  H25 UNL     1      -5.457   1.039   0.035  1.00  0.00           H  
HETATM   72  H26 UNL     1      -4.831  -0.612   0.306  1.00  0.00           H  
HETATM   73  H27 UNL     1      -3.764   0.529  -0.449  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.386  -0.037  -2.652  1.00  0.00           H  
HETATM   75  H29 UNL     1      -4.654  -0.492  -3.808  1.00  0.00           H  
HETATM   76  H30 UNL     1      -4.053   1.652  -4.428  1.00  0.00           H  
HETATM   77  H31 UNL     1      -5.726   1.545  -3.917  1.00  0.00           H  
HETATM   78  H32 UNL     1      -5.028   2.891  -1.767  1.00  0.00           H  
HETATM   79  H33 UNL     1      -4.871   3.642  -3.344  1.00  0.00           H  
HETATM   80  H34 UNL     1      -3.156   4.342  -2.115  1.00  0.00           H  
HETATM   81  H35 UNL     1      -1.599   4.237  -3.730  1.00  0.00           H  
HETATM   82  H36 UNL     1      -3.141   3.838  -4.471  1.00  0.00           H  
HETATM   83  H37 UNL     1      -2.015   2.502  -4.281  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.992   1.540  -1.548  1.00  0.00           H  
HETATM   85  H39 UNL     1      -2.663   2.732  -0.405  1.00  0.00           H  
HETATM   86  H40 UNL     1      -0.436   2.913  -0.363  1.00  0.00           H  
HETATM   87  H41 UNL     1      -0.977   4.368  -1.196  1.00  0.00           H  
HETATM   88  H42 UNL     1       0.729   1.898  -3.849  1.00  0.00           H  
HETATM   89  H43 UNL     1      -0.534   1.077  -2.941  1.00  0.00           H  
HETATM   90  H44 UNL     1       2.360   1.830  -2.108  1.00  0.00           H  
HETATM   91  H45 UNL     1       0.729  -0.791  -2.372  1.00  0.00           H  
HETATM   92  H46 UNL     1       2.468  -0.700  -1.888  1.00  0.00           H  
HETATM   93  H47 UNL     1       1.753  -1.103  -4.237  1.00  0.00           H  
HETATM   94  H48 UNL     1       1.917   2.977  -0.195  1.00  0.00           H  
HETATM   95  H49 UNL     1       3.046   1.627  -0.256  1.00  0.00           H  
HETATM   96  H50 UNL     1       2.277   2.553   2.171  1.00  0.00           H  
HETATM   97  H51 UNL     1       0.666   2.114   1.638  1.00  0.00           H  
HETATM   98  H52 UNL     1       1.175   0.588   3.114  1.00  0.00           H  
HETATM   99  H53 UNL     1       1.772  -1.187   0.717  1.00  0.00           H  
HETATM  100  H54 UNL     1       0.200  -0.307   1.185  1.00  0.00           H  
HETATM  101  H55 UNL     1       1.016  -1.445   2.286  1.00  0.00           H  
HETATM  102  H56 UNL     1       3.185   0.685   3.911  1.00  0.00           H  
HETATM  103  H57 UNL     1       3.012  -1.001   3.322  1.00  0.00           H  
HETATM  104  H58 UNL     1       5.164  -0.473   3.096  1.00  0.00           H  
HETATM  105  H59 UNL     1       4.634  -0.448   1.430  1.00  0.00           H  
HETATM  106  H60 UNL     1       4.395   2.038   1.450  1.00  0.00           H  
HETATM  107  H61 UNL     1       4.934   2.073   3.112  1.00  0.00           H  
HETATM  108  H62 UNL     1       6.587   1.212   0.640  1.00  0.00           H  
HETATM  109  H63 UNL     1       6.425   3.669   2.322  1.00  0.00           H  
HETATM  110  H64 UNL     1       7.600   3.393   0.990  1.00  0.00           H  
HETATM  111  H65 UNL     1       5.778   3.498   0.666  1.00  0.00           H  
HETATM  112  H66 UNL     1       7.215   2.211   3.479  1.00  0.00           H  
HETATM  113  H67 UNL     1       8.473   1.938   2.301  1.00  0.00           H  
HETATM  114  H68 UNL     1       6.974   0.037   4.154  1.00  0.00           H  
HETATM  115  H69 UNL     1       8.665   0.408   4.004  1.00  0.00           H  
HETATM  116  H70 UNL     1       7.086  -1.307   1.956  1.00  0.00           H  
HETATM  117  H71 UNL     1       7.968  -1.897   3.360  1.00  0.00           H  
HETATM  118  H72 UNL     1       9.230  -2.273   1.468  1.00  0.00           H  
HETATM  119  H73 UNL     1      11.352  -0.887   1.833  1.00  0.00           H  
HETATM  120  H74 UNL     1      10.534  -1.661   3.300  1.00  0.00           H  
HETATM  121  H75 UNL     1      10.394   0.072   2.975  1.00  0.00           H  
HETATM  122  H76 UNL     1       8.855   0.614   0.490  1.00  0.00           H  
HETATM  123  H77 UNL     1       8.222  -0.879  -0.201  1.00  0.00           H  
HETATM  124  H78 UNL     1      10.006  -0.163  -1.436  1.00  0.00           H  
HETATM  125  H79 UNL     1      11.140   0.027  -0.078  1.00  0.00           H  
HETATM  126  H80 UNL     1      10.919  -2.582   0.206  1.00  0.00           H  
HETATM  127  H81 UNL     1       9.875  -2.496  -1.338  1.00  0.00           H  
HETATM  128  H82 UNL     1      12.686  -1.456  -0.988  1.00  0.00           H  
HETATM  129  H83 UNL     1      10.721  -1.587  -3.351  1.00  0.00           H  
HETATM  130  H84 UNL     1      11.804  -0.274  -2.768  1.00  0.00           H  
HETATM  131  H85 UNL     1      12.548  -1.668  -3.591  1.00  0.00           H  
HETATM  132  H86 UNL     1      13.152  -3.652  -0.849  1.00  0.00           H  
HETATM  133  H87 UNL     1      11.567  -4.165  -1.523  1.00  0.00           H  
HETATM  134  H88 UNL     1      12.983  -3.688  -2.619  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    4   50
CONECT    3   51   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8    9   60
CONECT    8   61   62   63
CONECT    9   10   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   14   70
CONECT   13   71   72   73
CONECT   14   15   74   75
CONECT   15   16   76   77
CONECT   16   17   78   79
CONECT   17   18   19   80
CONECT   18   81   82   83
CONECT   19   20   84   85
CONECT   20   21   86   87
CONECT   21   22
CONECT   22   23   88   89
CONECT   23   24   26   90
CONECT   24   25   91   92
CONECT   25   93
CONECT   26   27
CONECT   27   28   94   95
CONECT   28   29   96   97
CONECT   29   30   31   98
CONECT   30   99  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35   36  108
CONECT   35  109  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40   41  118
CONECT   40  119  120  121
CONECT   41   42  122  123
CONECT   42   43  124  125
CONECT   43   44  126  127
CONECT   44   45   46  128
CONECT   45  129  130  131
CONECT   46  132  133  134
END

HMDB0245415
     RDKit          3D
2,3-DI-Phytanyl-glycerol
134133  0  0  0  0  0  0  0  0999 V2000
  -14.2169   -2.0538    1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0593   -2.5312    2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9084   -4.0103    2.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7734   -1.7808    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4401   -2.0212    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2585   -1.2712    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9487   -1.4718    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8190   -1.1592    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8897   -0.5828    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098   -0.8740   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7301   -0.0991   -2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -0.1994   -1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    0.2400   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    0.2178   -2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715    1.5654   -3.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.7959   -2.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    3.2367   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    3.4276   -3.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    2.6142   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    3.2566   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    3.0500   -2.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    1.8059   -2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    1.2302   -1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -0.1980   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.2397   -3.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    1.1701   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    1.9250    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.7867    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.4552    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.6767    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    0.0798    2.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    0.1382    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    1.4864    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    1.6478    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    3.2140    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090    1.4492    2.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142    0.1958    3.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9684   -1.0531    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1699   -1.1403    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725   -0.9316    2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0524   -0.4716    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035   -0.5824   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6773   -2.0326   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -2.0674   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7263   -1.3663   -2.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210   -3.4679   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3321   -2.6717    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1893   -0.9741    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1521   -2.2324    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2923   -2.2893    3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8390   -4.2815    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3018   -4.2940    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4436   -4.5092    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0151   -2.1750    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9460   -0.7202    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4262   -3.1049    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3231   -1.6237   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1450   -1.4098   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5410   -0.1699    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492   -2.5176    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8255   -0.6180    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7066   -2.0433    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5500   -0.4050    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3352    0.4658    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0012   -0.5361    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5485   -1.9898   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7155   -0.7411   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1083    0.9725   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8185   -0.3875   -3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   -1.3491   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    1.0388    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -0.6118    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.5287   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -0.0370   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -0.4915   -3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    1.6524   -4.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    1.5446   -3.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280    2.8914   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    3.6415   -3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    4.3421   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    4.2375   -3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    3.8378   -4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.5022   -4.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.5397   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    2.7322   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    2.9135   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Not Available

Molecular Formula

C₄₃H₈₈O₃

Average Mass

653.174

Monoisotopic Mass

652.673346694

IUPAC Name

2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propan-1-ol

Traditional Name

archaeol

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3

InChI Key

ISDBCJSGCHUHFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Diradylglycerol
Dialkylglycerol
Glycerolipid
Glycerol ether
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.1e-06 g/L	ALOGPS
logP	10.1	ALOGPS
logP	15.06	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	204.58 m³·mol⁻¹	ChemAxon
Polarizability	88.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zmr-5169138000-3665da091141e4222d86	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5i-8292010000-d81e0af8ef76f109063e	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9220000000-859a496786148760b74b	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0023009000-8d7285023dc6d922dd13	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-7029006000-c0f919b8543332806bc5	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006t-6069002000-e1b52439d14c3e81b997	2021-10-12	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Archaea	Euryarchaeota	2		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0245415

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

369565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Archaeol

METLIN ID

Not Available

PubChem Compound

417493

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 2,3-di-O-(3'R,7'R,11 'R,15 '-tetramethylhexadecyl)-sn-glycerol (MMDBc0006383)

MOL for #<Metabolite:0x00007f46dcf49230>

3D MOL for #<Metabolite:0x00007f46dcf49230>

3D SDF for #<Metabolite:0x00007f46dcf49230>

3D-SDF for #<Metabolite:0x00007f46dcf49230>

PDB for #<Metabolite:0x00007f46dcf49230>

3D PDB for #<Metabolite:0x00007f46dcf49230>

SMILES for #<Metabolite:0x00007f46dcf49230>

INCHI for #<Metabolite:0x00007f46dcf49230>

Structure for #<Metabolite:0x00007f46dcf49230>

3D Structure for #<Metabolite:0x00007f46dcf49230>