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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:44:46 UTC

Update Date

2021-09-26 23:08:25 UTC

HMDB ID

HMDB0254435

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Menaquinone 8

Description

AC1L1AWW belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. AC1L1AWW 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 ). Menaquinone 8 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Menaquinone 8 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


  Mrv1533004171516562D          

 53 54  0  0  0  0            999 V2000
  -10.7171  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    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
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    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
   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  2  0  0  0  0
 30 46  1  0  0  0  0
 26 47  1  0  0  0  0
 22 48  1  0  0  0  0
 18 49  1  0  0  0  0
 14 50  1  0  0  0  0
 10 51  1  0  0  0  0
  6 52  1  0  0  0  0
  2 53  1  0  0  0  0
M  END

HMDB0254435
     RDKit          3D
Menaquinone 8
125126  0  0  0  0  0  0  0  0999 V2000
   13.3345   -1.9888    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903   -1.0615    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5646   -1.2883    3.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6249   -0.2304    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0694    0.2866    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8490   -0.5012   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2555   -0.0832   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1035   -0.1537   -2.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208    0.3612   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844    0.7677   -2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717   -0.2504   -3.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012   -0.3031   -2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907   -1.4985   -2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    0.5812   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    0.5447   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    0.7778   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    0.7020   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    1.6989    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -0.2287   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -0.4688    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -0.6066   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.5588   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    1.1138   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    1.1428   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.7038    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -0.2902   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.7196    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -1.7620   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.2201    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -0.6389    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    0.1439    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358    1.5882    2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946    2.2734    3.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225    2.4029    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754    1.8817   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978    2.0083   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732    1.2873    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328    1.6759    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4795    0.2728   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4562   -0.5064    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8284   -0.6376   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3005   -0.0819   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4540    0.7943   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7033   -0.3259   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0920    0.2416   -2.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6294   -1.1517   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9260   -1.3867   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7762   -2.1964   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2740   -2.7754    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9778   -2.5669    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1305   -1.7493    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7674   -1.5048    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3205   -2.0490    1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1916   -2.0175    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6476   -3.0398    2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4305   -1.8396    4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2134   -2.1776    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3364   -0.3787    3.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1327   -1.4345    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6045    0.2282    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8090    1.3497    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8398    0.2815   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -0.4924    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383   -1.5881   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310   -0.7295   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6241   -0.6708   -3.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3591    0.8819   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666    0.4168   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641    1.7582   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3126    0.8020   -3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -0.0134   -4.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522   -1.2676   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -1.2661   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -2.3752   -3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -1.7405   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7654    1.4382   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -0.4252   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    1.3193    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    1.8464   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.1546   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    1.4186    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    1.8947    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.6919    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.9533   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.2418    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -1.4717    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.9115    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -1.4703   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    1.9241   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3789   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.6349   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    2.0052   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.5711    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    0.2749    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    0.1587   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.1795   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -2.1544    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -2.6089   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290   -1.2629   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.5626    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.3933    3.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -1.7080    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5063   -0.2062    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037   -0.2466    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473    3.0621    3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    2.8112    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365    1.5407    4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828    3.4685    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709    2.5091   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171516562D          

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M  END
> <DATABASE_ID>
HMDB0254435

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3

> <INCHI_KEY>
LXKDFTDVRVLXFY-UHFFFAOYSA-N

> <FORMULA>
C51H72O2

> <MOLECULAR_WEIGHT>
717.135

> <EXACT_MASS>
716.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
91.68700995776433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
9.93

> <JCHEM_LOGP>
15.118564464333328

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343414413889

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
240.7172000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254435
     RDKit          3D
Menaquinone 8
125126  0  0  0  0  0  0  0  0999 V2000
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  -12.3205   -2.0490    1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1916   -2.0175    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6476   -3.0398    2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4305   -1.8396    4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2134   -2.1776    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3364   -0.3787    3.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1327   -1.4345    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6045    0.2282    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8090    1.3497    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8398    0.2815   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -0.4924    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383   -1.5881   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310   -0.7295   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6241   -0.6708   -3.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3591    0.8819   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666    0.4168   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641    1.7582   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3126    0.8020   -3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -0.0134   -4.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522   -1.2676   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -1.2661   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -2.3752   -3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -1.7405   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7654    1.4382   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -0.4252   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    1.3193    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    1.8464   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.1546   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    1.4186    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    1.8947    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.6919    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.9533   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.2418    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -1.4717    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.9115    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -1.4703   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    1.9241   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3789   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.6349   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    2.0052   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.5711    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    0.2749    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    0.1587   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.1795   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -2.1544    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -2.6089   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290   -1.2629   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.5626    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.3933    3.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -1.7080    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5063   -0.2062    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037   -0.2466    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473    3.0621    3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    2.8112    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365    1.5407    4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828    3.4685    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709    2.5091   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803    0.8594   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0842    3.1078   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051    1.6907   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0059    1.8786    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4872    0.9662    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4149    2.6641    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2418    0.0366   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0600   -1.5872    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5162   -0.2981    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1566    1.3746   -2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9722    1.6140   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8460    0.2304   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2938   -0.9227   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7949   -2.3935   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9477   -3.4041    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5722   -3.0027    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -20.005 -39.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.005 -37.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.672 -36.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.672 -35.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338 -34.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338 -33.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004 -32.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004 -30.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670 -30.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -21.339 -36.960   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   52                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   51                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   50                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   48                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   47                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   46                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43   33   45                                                  
CONECT   45   44                                                            
CONECT   46   30                                                            
CONECT   47   26                                                            
CONECT   48   22                                                            
CONECT   49   18                                                            
CONECT   50   14                                                            
CONECT   51   10                                                            
CONECT   52    6                                                            
CONECT   53    2                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

COMPND    HMDB0254435
HETATM    1  C1  UNL     1      13.335  -1.989   2.945  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.990  -1.062   2.137  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.565  -1.288   3.186  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.625  -0.230   1.457  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.069   0.287   0.114  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.849  -0.501  -0.219  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.256  -0.083  -1.513  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.103  -0.154  -2.734  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.021   0.361  -1.554  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.484   0.768  -2.912  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.472  -0.250  -3.350  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.301  -0.303  -2.461  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.391  -1.498  -2.710  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.075   0.581  -1.529  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.907   0.545  -0.607  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.591   0.778  -1.280  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.507   0.702  -0.257  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.505   1.699   0.832  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.602  -0.229  -0.333  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.458  -0.469   0.566  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.209  -0.607  -0.269  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.828   0.559  -1.072  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.749   1.114  -2.112  1.00  0.00           C  
HETATM   24  C24 UNL     1      -0.324   1.143  -0.945  1.00  0.00           C  
HETATM   25  C25 UNL     1      -1.361   0.704   0.012  1.00  0.00           C  
HETATM   26  C26 UNL     1      -2.290  -0.290  -0.673  1.00  0.00           C  
HETATM   27  C27 UNL     1      -3.339  -0.720   0.259  1.00  0.00           C  
HETATM   28  C28 UNL     1      -4.273  -1.762  -0.249  1.00  0.00           C  
HETATM   29  C29 UNL     1      -3.476  -0.220   1.450  1.00  0.00           C  
HETATM   30  C30 UNL     1      -4.525  -0.639   2.423  1.00  0.00           C  
HETATM   31  C31 UNL     1      -5.773   0.144   2.173  1.00  0.00           C  
HETATM   32  C32 UNL     1      -5.736   1.588   2.263  1.00  0.00           C  
HETATM   33  C33 UNL     1      -5.395   2.273   3.554  1.00  0.00           C  
HETATM   34  C34 UNL     1      -6.023   2.403   1.207  1.00  0.00           C  
HETATM   35  C35 UNL     1      -6.375   1.882  -0.107  1.00  0.00           C  
HETATM   36  C36 UNL     1      -7.798   2.008  -0.546  1.00  0.00           C  
HETATM   37  C37 UNL     1      -8.773   1.287   0.311  1.00  0.00           C  
HETATM   38  C38 UNL     1      -8.933   1.676   1.716  1.00  0.00           C  
HETATM   39  C39 UNL     1      -9.479   0.273  -0.236  1.00  0.00           C  
HETATM   40  C40 UNL     1     -10.456  -0.506   0.460  1.00  0.00           C  
HETATM   41  C41 UNL     1     -11.828  -0.638  -0.069  1.00  0.00           C  
HETATM   42  C42 UNL     1     -12.301  -0.082  -1.156  1.00  0.00           C  
HETATM   43  C43 UNL     1     -11.454   0.794  -2.023  1.00  0.00           C  
HETATM   44  C44 UNL     1     -13.703  -0.326  -1.564  1.00  0.00           C  
HETATM   45  O1  UNL     1     -14.092   0.242  -2.626  1.00  0.00           O  
HETATM   46  C45 UNL     1     -14.629  -1.152  -0.838  1.00  0.00           C  
HETATM   47  C46 UNL     1     -15.926  -1.387  -1.202  1.00  0.00           C  
HETATM   48  C47 UNL     1     -16.776  -2.196  -0.476  1.00  0.00           C  
HETATM   49  C48 UNL     1     -16.274  -2.775   0.655  1.00  0.00           C  
HETATM   50  C49 UNL     1     -14.978  -2.567   1.067  1.00  0.00           C  
HETATM   51  C50 UNL     1     -14.131  -1.749   0.324  1.00  0.00           C  
HETATM   52  C51 UNL     1     -12.767  -1.505   0.707  1.00  0.00           C  
HETATM   53  O2  UNL     1     -12.320  -2.049   1.757  1.00  0.00           O  
HETATM   54  H1  UNL     1      12.192  -2.018   2.821  1.00  0.00           H  
HETATM   55  H2  UNL     1      13.648  -3.040   2.701  1.00  0.00           H  
HETATM   56  H3  UNL     1      13.430  -1.840   4.046  1.00  0.00           H  
HETATM   57  H4  UNL     1      15.213  -2.178   3.643  1.00  0.00           H  
HETATM   58  H5  UNL     1      15.336  -0.379   3.646  1.00  0.00           H  
HETATM   59  H6  UNL     1      16.133  -1.435   2.312  1.00  0.00           H  
HETATM   60  H7  UNL     1      15.604   0.228   1.703  1.00  0.00           H  
HETATM   61  H8  UNL     1      13.809   1.350   0.363  1.00  0.00           H  
HETATM   62  H9  UNL     1      14.840   0.281  -0.657  1.00  0.00           H  
HETATM   63  H10 UNL     1      12.107  -0.492   0.596  1.00  0.00           H  
HETATM   64  H11 UNL     1      13.138  -1.588  -0.344  1.00  0.00           H  
HETATM   65  H12 UNL     1      14.031  -0.730  -2.516  1.00  0.00           H  
HETATM   66  H13 UNL     1      12.624  -0.671  -3.559  1.00  0.00           H  
HETATM   67  H14 UNL     1      13.359   0.882  -3.028  1.00  0.00           H  
HETATM   68  H15 UNL     1      10.467   0.417  -0.644  1.00  0.00           H  
HETATM   69  H16 UNL     1      10.064   1.758  -2.851  1.00  0.00           H  
HETATM   70  H17 UNL     1      11.313   0.802  -3.652  1.00  0.00           H  
HETATM   71  H18 UNL     1       9.120  -0.013  -4.401  1.00  0.00           H  
HETATM   72  H19 UNL     1       9.952  -1.268  -3.439  1.00  0.00           H  
HETATM   73  H20 UNL     1       6.757  -1.266  -3.585  1.00  0.00           H  
HETATM   74  H21 UNL     1       8.039  -2.375  -3.018  1.00  0.00           H  
HETATM   75  H22 UNL     1       6.795  -1.740  -1.831  1.00  0.00           H  
HETATM   76  H23 UNL     1       8.765   1.438  -1.431  1.00  0.00           H  
HETATM   77  H24 UNL     1       6.888  -0.425  -0.053  1.00  0.00           H  
HETATM   78  H25 UNL     1       7.044   1.319   0.198  1.00  0.00           H  
HETATM   79  H26 UNL     1       5.550   1.846  -1.677  1.00  0.00           H  
HETATM   80  H27 UNL     1       5.432   0.155  -2.158  1.00  0.00           H  
HETATM   81  H28 UNL     1       5.196   1.419   1.664  1.00  0.00           H  
HETATM   82  H29 UNL     1       3.484   1.895   1.189  1.00  0.00           H  
HETATM   83  H30 UNL     1       4.854   2.692   0.424  1.00  0.00           H  
HETATM   84  H31 UNL     1       3.674  -0.953  -1.172  1.00  0.00           H  
HETATM   85  H32 UNL     1       2.343   0.242   1.383  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.622  -1.472   1.057  1.00  0.00           H  
HETATM   87  H34 UNL     1       0.354  -0.912   0.363  1.00  0.00           H  
HETATM   88  H35 UNL     1       1.376  -1.470  -0.981  1.00  0.00           H  
HETATM   89  H36 UNL     1       2.412   1.924  -1.722  1.00  0.00           H  
HETATM   90  H37 UNL     1       2.364   0.379  -2.615  1.00  0.00           H  
HETATM   91  H38 UNL     1       1.145   1.635  -2.904  1.00  0.00           H  
HETATM   92  H39 UNL     1      -0.571   2.005  -1.560  1.00  0.00           H  
HETATM   93  H40 UNL     1      -2.046   1.571   0.261  1.00  0.00           H  
HETATM   94  H41 UNL     1      -1.017   0.275   0.949  1.00  0.00           H  
HETATM   95  H42 UNL     1      -2.698   0.159  -1.613  1.00  0.00           H  
HETATM   96  H43 UNL     1      -1.692  -1.179  -1.034  1.00  0.00           H  
HETATM   97  H44 UNL     1      -4.974  -2.154   0.477  1.00  0.00           H  
HETATM   98  H45 UNL     1      -3.716  -2.609  -0.717  1.00  0.00           H  
HETATM   99  H46 UNL     1      -4.829  -1.263  -1.102  1.00  0.00           H  
HETATM  100  H47 UNL     1      -2.794   0.563   1.783  1.00  0.00           H  
HETATM  101  H48 UNL     1      -4.120  -0.393   3.461  1.00  0.00           H  
HETATM  102  H49 UNL     1      -4.758  -1.708   2.393  1.00  0.00           H  
HETATM  103  H50 UNL     1      -6.506  -0.206   2.971  1.00  0.00           H  
HETATM  104  H51 UNL     1      -6.204  -0.247   1.221  1.00  0.00           H  
HETATM  105  H52 UNL     1      -6.147   3.062   3.769  1.00  0.00           H  
HETATM  106  H53 UNL     1      -4.416   2.811   3.441  1.00  0.00           H  
HETATM  107  H54 UNL     1      -5.336   1.541   4.370  1.00  0.00           H  
HETATM  108  H55 UNL     1      -5.983   3.468   1.350  1.00  0.00           H  
HETATM  109  H56 UNL     1      -5.771   2.509  -0.871  1.00  0.00           H  
HETATM  110  H57 UNL     1      -5.980   0.859  -0.313  1.00  0.00           H  
HETATM  111  H58 UNL     1      -8.084   3.108  -0.582  1.00  0.00           H  
HETATM  112  H59 UNL     1      -7.905   1.691  -1.603  1.00  0.00           H  
HETATM  113  H60 UNL     1     -10.006   1.879   2.021  1.00  0.00           H  
HETATM  114  H61 UNL     1      -8.487   0.966   2.438  1.00  0.00           H  
HETATM  115  H62 UNL     1      -8.415   2.664   1.907  1.00  0.00           H  
HETATM  116  H63 UNL     1      -9.242   0.037  -1.263  1.00  0.00           H  
HETATM  117  H64 UNL     1     -10.060  -1.587   0.476  1.00  0.00           H  
HETATM  118  H65 UNL     1     -10.516  -0.298   1.568  1.00  0.00           H  
HETATM  119  H66 UNL     1     -12.157   1.375  -2.724  1.00  0.00           H  
HETATM  120  H67 UNL     1     -10.972   1.614  -1.472  1.00  0.00           H  
HETATM  121  H68 UNL     1     -10.846   0.230  -2.744  1.00  0.00           H  
HETATM  122  H69 UNL     1     -16.294  -0.923  -2.106  1.00  0.00           H  
HETATM  123  H70 UNL     1     -17.795  -2.394  -0.758  1.00  0.00           H  
HETATM  124  H71 UNL     1     -16.948  -3.404   1.227  1.00  0.00           H  
HETATM  125  H72 UNL     1     -14.572  -3.003   1.948  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4    4
CONECT    3   57   58   59
CONECT    4    5   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8    9    9
CONECT    8   65   66   67
CONECT    9   10   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   14   14
CONECT   13   73   74   75
CONECT   14   15   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   19   19
CONECT   18   81   82   83
CONECT   19   20   84
CONECT   20   21   85   86
CONECT   21   22   87   88
CONECT   22   23   24   24
CONECT   23   89   90   91
CONECT   24   25   92
CONECT   25   26   93   94
CONECT   26   27   95   96
CONECT   27   28   29   29
CONECT   28   97   98   99
CONECT   29   30  100
CONECT   30   31  101  102
CONECT   31   32  103  104
CONECT   32   33   34   34
CONECT   33  105  106  107
CONECT   34   35  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38   39   39
CONECT   38  113  114  115
CONECT   39   40  116
CONECT   40   41  117  118
CONECT   41   42   42   52
CONECT   42   43   44
CONECT   43  119  120  121
CONECT   44   45   45   46
CONECT   46   47   47   51
CONECT   47   48  122
CONECT   48   49   49  123
CONECT   49   50  124
CONECT   50   51   51  125
CONECT   51   52
CONECT   52   53   53
END

HMDB0254435
     RDKit          3D
Menaquinone 8
125126  0  0  0  0  0  0  0  0999 V2000
   13.3345   -1.9888    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903   -1.0615    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5646   -1.2883    3.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6249   -0.2304    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0694    0.2866    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8490   -0.5012   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2555   -0.0832   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1035   -0.1537   -2.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208    0.3612   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844    0.7677   -2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717   -0.2504   -3.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012   -0.3031   -2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907   -1.4985   -2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    0.5812   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    0.5447   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    0.7778   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    0.7020   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    1.6989    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -0.2287   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -0.4688    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -0.6066   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.5588   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    1.1138   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    1.1428   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.7038    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -0.2902   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.7196    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -1.7620   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.2201    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -0.6389    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    0.1439    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358    1.5882    2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946    2.2734    3.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225    2.4029    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754    1.8817   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978    2.0083   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732    1.2873    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328    1.6759    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4795    0.2728   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4562   -0.5064    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8284   -0.6376   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3005   -0.0819   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4540    0.7943   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7033   -0.3259   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0920    0.2416   -2.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6294   -1.1517   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9260   -1.3867   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7762   -2.1964   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2740   -2.7754    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9778   -2.5669    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1305   -1.7493    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7674   -1.5048    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3205   -2.0490    1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1916   -2.0175    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6476   -3.0398    2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4305   -1.8396    4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2134   -2.1776    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3364   -0.3787    3.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1327   -1.4345    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6045    0.2282    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8090    1.3497    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8398    0.2815   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -0.4924    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383   -1.5881   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310   -0.7295   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6241   -0.6708   -3.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3591    0.8819   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666    0.4168   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641    1.7582   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3126    0.8020   -3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -0.0134   -4.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522   -1.2676   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -1.2661   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -2.3752   -3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -1.7405   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7654    1.4382   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -0.4252   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    1.3193    0.1984 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

C₅₁H₇₂O₂

Average Molecular Weight

717.135

Monoisotopic Molecular Weight

716.553231558

IUPAC Name

2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)-1,4-dihydronaphthalene-1,4-dione

Traditional Name

2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)naphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3

InChI Key

LXKDFTDVRVLXFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin K compounds

Alternative Parents

Substituents

Polyterpenoid
Menaquinone
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

a vitamin K (CPD-9728 )
a menaquinone (CPD-9728 )

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	9.93	ALOGPS
logP	15.12	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	240.72 m³·mol⁻¹	ChemAxon
Polarizability	91.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	255.852	30932474
DeepCCS	[M-H]-	253.653	30932474
DeepCCS	[M-2H]-	286.894	30932474
DeepCCS	[M+Na]+	261.592	30932474
AllCCS	[M+H]+	280.1	32859911
AllCCS	[M+H-H2O]+	279.0	32859911
AllCCS	[M+NH4]+	281.0	32859911
AllCCS	[M+Na]+	281.3	32859911
AllCCS	[M-H]-	255.2	32859911
AllCCS	[M+Na-2H]-	258.0	32859911
AllCCS	[M+HCOO]-	261.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Menaquinone 8	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O	5894.2	Standard polar	33892256
Menaquinone 8	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O	5047.4	Standard non polar	33892256
Menaquinone 8	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O	5125.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone 8 10V, Positive-QTOF	splash10-014i-2300089800-bc42ff64e20798a58976	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone 8 20V, Positive-QTOF	splash10-000i-1305469000-8590a61325afa257f34a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone 8 40V, Positive-QTOF	splash10-000j-2908453000-05ebabc416da170affc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone 8 10V, Negative-QTOF	splash10-014i-0000000900-babb08265cc2cc6a1ddc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone 8 20V, Negative-QTOF	splash10-014r-0911112500-a73c1a2923d92dc10b73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone 8 40V, Negative-QTOF	splash10-004j-3900047000-36a67e9911ec76cb0b43	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1184

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 Menaquinone 8 (HMDB0254435)

MOL for HMDB0254435 (Menaquinone 8)

3D MOL for HMDB0254435 (Menaquinone 8)

3D SDF for HMDB0254435 (Menaquinone 8)

3D-SDF for HMDB0254435 (Menaquinone 8)

PDB for HMDB0254435 (Menaquinone 8)

3D PDB for HMDB0254435 (Menaquinone 8)

SMILES for HMDB0254435 (Menaquinone 8)

INCHI for HMDB0254435 (Menaquinone 8)

Structure for HMDB0254435 (Menaquinone 8)

3D Structure for HMDB0254435 (Menaquinone 8)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra