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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:44:50 UTC

Update Date

2021-09-26 23:08:25 UTC

HMDB ID

HMDB0254436

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Menaquinone-7

Description

AC1L2NWK belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. AC1L2NWK 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-7 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Menaquinone-7 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


  Mrv1533004151516442D          

 48 49  0  0  0  0            999 V2000
   -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
  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  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  2  0  0  0  0
 26 42  1  0  0  0  0
 22 43  1  0  0  0  0
 18 44  1  0  0  0  0
 14 45  1  0  0  0  0
 10 46  1  0  0  0  0
  6 47  1  0  0  0  0
  2 48  1  0  0  0  0
M  END

HMDB0254436
     RDKit          3D
Menaquinone-7
112113  0  0  0  0  0  0  0  0999 V2000
   12.0160    1.6242   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7022    0.5801   -2.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0421    0.1110   -2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274    0.0503   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993    0.5135   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921   -0.4972   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9315   -1.6068    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0608   -2.5684    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1725   -1.8709    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972   -1.0962    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -2.0097    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -1.2846    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -2.0789    2.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    0.0345    2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    0.7541    2.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    1.6997    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    1.0151    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    0.3375   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    0.9484    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    1.5719    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.5110    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -0.1940    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -1.3689    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    0.0501   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -0.7644   -2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -0.0455   -2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.5096   -2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.5397   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    0.0447   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196    0.5949   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7654    1.2192   -2.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687    1.8170   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5809    2.9228   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1108    1.3816   -1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2539    1.9383   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8994    0.8521   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9715    0.8399    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3966    1.9381    2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6517   -0.2940    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6918   -0.2578    3.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2322   -1.3774    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8644   -2.4251    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4158   -3.4494    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3392   -3.4323   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7073   -2.3839   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1610   -1.3701   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4896   -0.2494   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4362   -0.2595   -2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6877    1.9799   -3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8332    2.5137   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0613    1.2410   -3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4294   -0.6868   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7439    0.9610   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9702   -0.2580   -3.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7102   -0.6731   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8878    0.8699    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003    1.3877   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500    0.0294   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6046   -0.8995   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847   -3.6189    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4078   -2.5040   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8664   -2.4228    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4022   -2.7281    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -0.6379    2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7020   -0.2963    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -2.5375    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -2.7996    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -1.5782    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -2.2390    3.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -3.0497    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053    0.5963    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    1.4192    3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.1109    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    2.3334    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    2.4213    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    0.6704    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    0.7426   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -0.7572   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    0.3993   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    2.1686    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    2.3073    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    1.0662    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.1907    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -1.3218    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -1.3272    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -2.3259    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    0.8843   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -1.0425   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -1.7486   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    0.8080   -3.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.7947   -3.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    2.4170   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    1.1222   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    1.9705   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -0.6929   -2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    1.3223   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -0.2418   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670    0.3816   -2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202    1.9646   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186    2.7835    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478    3.9196   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    3.0140   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3328    0.5756   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0022    2.3296   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9734    2.8132   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8516    1.8461    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3143    1.8689    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6343    2.9442    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9074   -2.4099    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9082   -4.2638    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7774   -4.2452   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6686   -2.4063   -2.0554 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
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M  END


  Mrv1533004151516442D          

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M  END
> <DATABASE_ID>
HMDB0254436

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(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/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3

> <INCHI_KEY>
RAKQPZMEYJZGPI-UHFFFAOYSA-N

> <FORMULA>
C46H64O2

> <MOLECULAR_WEIGHT>
649.016

> <EXACT_MASS>
648.490631301

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
82.50213515891787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.58

> <JCHEM_LOGP>
13.458850189333333

> <ALOGPS_LOGS>
-6.45

> <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>
216.9146000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)-3-methylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254436
     RDKit          3D
Menaquinone-7
112113  0  0  0  0  0  0  0  0999 V2000
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   -1.6845   -1.3272    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -2.3259    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    0.8843   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -1.0425   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -1.7486   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    0.8080   -3.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.7947   -3.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    2.4170   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    1.1222   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    1.9705   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -0.6929   -2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    1.3223   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -0.2418   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670    0.3816   -2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202    1.9646   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186    2.7835    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478    3.9196   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    3.0140   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3328    0.5756   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0022    2.3296   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9734    2.8132   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8516    1.8461    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3143    1.8689    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6343    2.9442    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9074   -2.4099    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9082   -4.2638    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7774   -4.2452   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6686   -2.4063   -2.0554 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 47 36  1  0
 46 41  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 13 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 18 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 23 84  1  0
 23 85  1  0
 23 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 26 90  1  0
 26 91  1  0
 28 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 33100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 38106  1  0
 38107  1  0
 38108  1  0
 42109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0     -17.338 -34.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338 -33.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004 -32.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004 -30.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670 -30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.670 -28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.672 -32.340   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   42                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   29   41                                                  
CONECT   41   40                                                            
CONECT   42   26                                                            
CONECT   43   22                                                            
CONECT   44   18                                                            
CONECT   45   14                                                            
CONECT   46   10                                                            
CONECT   47    6                                                            
CONECT   48    2                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

COMPND    HMDB0254436
HETATM    1  C1  UNL     1      12.016   1.624  -2.814  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.702   0.580  -2.003  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.042   0.111  -2.418  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.127   0.050  -0.903  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.799   0.514  -0.503  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.692  -0.497  -0.513  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.932  -1.607   0.402  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.061  -2.568   0.141  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.173  -1.871   1.448  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.997  -1.096   1.830  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.785  -2.010   1.999  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.582  -1.285   2.400  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.331  -2.079   2.626  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.595   0.035   2.560  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.381   0.754   2.967  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.814   1.700   1.931  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.409   1.015   0.689  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.490   0.337  -0.122  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.168   0.948   0.192  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.988   1.572   0.839  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.030   0.511   1.266  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.617  -0.194   0.167  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.498  -1.369   0.557  1.00  0.00           C  
HETATM   24  C24 UNL     1      -0.543   0.050  -1.117  1.00  0.00           C  
HETATM   25  C25 UNL     1      -1.257  -0.764  -2.107  1.00  0.00           C  
HETATM   26  C26 UNL     1      -2.324  -0.045  -2.886  1.00  0.00           C  
HETATM   27  C27 UNL     1      -3.392   0.510  -2.019  1.00  0.00           C  
HETATM   28  C28 UNL     1      -3.061   1.540  -1.027  1.00  0.00           C  
HETATM   29  C29 UNL     1      -4.641   0.045  -2.205  1.00  0.00           C  
HETATM   30  C30 UNL     1      -5.720   0.595  -1.337  1.00  0.00           C  
HETATM   31  C31 UNL     1      -6.765   1.219  -2.262  1.00  0.00           C  
HETATM   32  C32 UNL     1      -7.869   1.817  -1.466  1.00  0.00           C  
HETATM   33  C33 UNL     1      -7.581   2.923  -0.523  1.00  0.00           C  
HETATM   34  C34 UNL     1      -9.111   1.382  -1.603  1.00  0.00           C  
HETATM   35  C35 UNL     1     -10.254   1.938  -0.836  1.00  0.00           C  
HETATM   36  C36 UNL     1     -10.899   0.852  -0.077  1.00  0.00           C  
HETATM   37  C37 UNL     1     -10.971   0.840   1.235  1.00  0.00           C  
HETATM   38  C38 UNL     1     -10.397   1.938   2.023  1.00  0.00           C  
HETATM   39  C39 UNL     1     -11.652  -0.294   1.915  1.00  0.00           C  
HETATM   40  O1  UNL     1     -11.692  -0.258   3.169  1.00  0.00           O  
HETATM   41  C40 UNL     1     -12.232  -1.377   1.142  1.00  0.00           C  
HETATM   42  C41 UNL     1     -12.864  -2.425   1.779  1.00  0.00           C  
HETATM   43  C42 UNL     1     -13.416  -3.449   1.031  1.00  0.00           C  
HETATM   44  C43 UNL     1     -13.339  -3.432  -0.346  1.00  0.00           C  
HETATM   45  C44 UNL     1     -12.707  -2.384  -0.962  1.00  0.00           C  
HETATM   46  C45 UNL     1     -12.161  -1.370  -0.228  1.00  0.00           C  
HETATM   47  C46 UNL     1     -11.490  -0.249  -0.878  1.00  0.00           C  
HETATM   48  O2  UNL     1     -11.436  -0.260  -2.138  1.00  0.00           O  
HETATM   49  H1  UNL     1      12.688   1.980  -3.609  1.00  0.00           H  
HETATM   50  H2  UNL     1      11.833   2.514  -2.159  1.00  0.00           H  
HETATM   51  H3  UNL     1      11.061   1.241  -3.214  1.00  0.00           H  
HETATM   52  H4  UNL     1      14.429  -0.687  -1.737  1.00  0.00           H  
HETATM   53  H5  UNL     1      14.744   0.961  -2.419  1.00  0.00           H  
HETATM   54  H6  UNL     1      13.970  -0.258  -3.455  1.00  0.00           H  
HETATM   55  H7  UNL     1      12.710  -0.673  -0.375  1.00  0.00           H  
HETATM   56  H8  UNL     1      10.888   0.870   0.559  1.00  0.00           H  
HETATM   57  H9  UNL     1      10.500   1.388  -1.131  1.00  0.00           H  
HETATM   58  H10 UNL     1       8.750   0.029  -0.372  1.00  0.00           H  
HETATM   59  H11 UNL     1       9.605  -0.899  -1.586  1.00  0.00           H  
HETATM   60  H12 UNL     1      10.685  -3.619   0.353  1.00  0.00           H  
HETATM   61  H13 UNL     1      11.408  -2.504  -0.889  1.00  0.00           H  
HETATM   62  H14 UNL     1      11.866  -2.423   0.865  1.00  0.00           H  
HETATM   63  H15 UNL     1       9.402  -2.728   2.112  1.00  0.00           H  
HETATM   64  H16 UNL     1       8.148  -0.638   2.850  1.00  0.00           H  
HETATM   65  H17 UNL     1       7.702  -0.296   1.135  1.00  0.00           H  
HETATM   66  H18 UNL     1       6.552  -2.537   1.042  1.00  0.00           H  
HETATM   67  H19 UNL     1       7.028  -2.800   2.760  1.00  0.00           H  
HETATM   68  H20 UNL     1       3.433  -1.578   2.223  1.00  0.00           H  
HETATM   69  H21 UNL     1       4.192  -2.239   3.710  1.00  0.00           H  
HETATM   70  H22 UNL     1       4.396  -3.050   2.063  1.00  0.00           H  
HETATM   71  H23 UNL     1       6.505   0.596   2.398  1.00  0.00           H  
HETATM   72  H24 UNL     1       4.641   1.419   3.846  1.00  0.00           H  
HETATM   73  H25 UNL     1       3.574   0.111   3.340  1.00  0.00           H  
HETATM   74  H26 UNL     1       3.030   2.333   2.340  1.00  0.00           H  
HETATM   75  H27 UNL     1       4.642   2.421   1.597  1.00  0.00           H  
HETATM   76  H28 UNL     1       5.482   0.670   0.222  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.419   0.743  -1.180  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.351  -0.757  -0.145  1.00  0.00           H  
HETATM   79  H31 UNL     1       2.034   0.399  -0.727  1.00  0.00           H  
HETATM   80  H32 UNL     1       1.261   2.169   1.721  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.497   2.307   0.138  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.807   1.066   1.809  1.00  0.00           H  
HETATM   83  H35 UNL     1       0.499  -0.191   2.014  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.475  -1.322   0.036  1.00  0.00           H  
HETATM   85  H37 UNL     1      -1.684  -1.327   1.643  1.00  0.00           H  
HETATM   86  H38 UNL     1      -1.024  -2.326   0.289  1.00  0.00           H  
HETATM   87  H39 UNL     1       0.030   0.884  -1.481  1.00  0.00           H  
HETATM   88  H40 UNL     1      -0.477  -1.042  -2.884  1.00  0.00           H  
HETATM   89  H41 UNL     1      -1.614  -1.749  -1.740  1.00  0.00           H  
HETATM   90  H42 UNL     1      -1.877   0.808  -3.429  1.00  0.00           H  
HETATM   91  H43 UNL     1      -2.729  -0.795  -3.615  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.748   2.417  -1.065  1.00  0.00           H  
HETATM   93  H45 UNL     1      -3.162   1.122  -0.018  1.00  0.00           H  
HETATM   94  H46 UNL     1      -2.060   1.970  -1.259  1.00  0.00           H  
HETATM   95  H47 UNL     1      -4.855  -0.693  -2.950  1.00  0.00           H  
HETATM   96  H48 UNL     1      -5.355   1.322  -0.592  1.00  0.00           H  
HETATM   97  H49 UNL     1      -6.221  -0.242  -0.790  1.00  0.00           H  
HETATM   98  H50 UNL     1      -7.167   0.382  -2.872  1.00  0.00           H  
HETATM   99  H51 UNL     1      -6.220   1.965  -2.881  1.00  0.00           H  
HETATM  100  H52 UNL     1      -8.019   2.784   0.476  1.00  0.00           H  
HETATM  101  H53 UNL     1      -7.848   3.920  -0.970  1.00  0.00           H  
HETATM  102  H54 UNL     1      -6.469   3.014  -0.331  1.00  0.00           H  
HETATM  103  H55 UNL     1      -9.333   0.576  -2.312  1.00  0.00           H  
HETATM  104  H56 UNL     1     -11.002   2.330  -1.580  1.00  0.00           H  
HETATM  105  H57 UNL     1      -9.973   2.813  -0.237  1.00  0.00           H  
HETATM  106  H58 UNL     1     -10.852   1.846   3.065  1.00  0.00           H  
HETATM  107  H59 UNL     1      -9.314   1.869   2.205  1.00  0.00           H  
HETATM  108  H60 UNL     1     -10.634   2.944   1.615  1.00  0.00           H  
HETATM  109  H61 UNL     1     -12.907  -2.410   2.855  1.00  0.00           H  
HETATM  110  H62 UNL     1     -13.908  -4.264   1.557  1.00  0.00           H  
HETATM  111  H63 UNL     1     -13.777  -4.245  -0.930  1.00  0.00           H  
HETATM  112  H64 UNL     1     -12.669  -2.406  -2.055  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4    4
CONECT    3   52   53   54
CONECT    4    5   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8    9    9
CONECT    8   60   61   62
CONECT    9   10   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   14   14
CONECT   13   68   69   70
CONECT   14   15   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   19   19
CONECT   18   76   77   78
CONECT   19   20   79
CONECT   20   21   80   81
CONECT   21   22   82   83
CONECT   22   23   24   24
CONECT   23   84   85   86
CONECT   24   25   87
CONECT   25   26   88   89
CONECT   26   27   90   91
CONECT   27   28   29   29
CONECT   28   92   93   94
CONECT   29   30   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33   34   34
CONECT   33  100  101  102
CONECT   34   35  103
CONECT   35   36  104  105
CONECT   36   37   37   47
CONECT   37   38   39
CONECT   38  106  107  108
CONECT   39   40   40   41
CONECT   41   42   42   46
CONECT   42   43  109
CONECT   43   44   44  110
CONECT   44   45  111
CONECT   45   46   46  112
CONECT   46   47
CONECT   47   48   48
END

HMDB0254436
     RDKit          3D
Menaquinone-7
112113  0  0  0  0  0  0  0  0999 V2000
   12.0160    1.6242   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0421    0.1110   -2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9315   -1.6068    0.4020 C   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

C₄₆H₆₄O₂

Average Molecular Weight

649.016

Monoisotopic Molecular Weight

648.490631301

IUPAC Name

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

Traditional Name

2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)-3-methylnaphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

CC(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/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3

InChI Key

RAKQPZMEYJZGPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Naphthalene
Benzenoid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

a menaquinone (CPD-9718 )

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	9.58	ALOGPS
logP	13.46	ChemAxon
logS	-6.4	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	20	ChemAxon
Refractivity	216.91 m³·mol⁻¹	ChemAxon
Polarizability	82.5 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]+	245.78	30932474
DeepCCS	[M-H]-	243.384	30932474
DeepCCS	[M-2H]-	276.269	30932474
DeepCCS	[M+Na]+	251.692	30932474
AllCCS	[M+H]+	265.8	32859911
AllCCS	[M+H-H2O]+	264.6	32859911
AllCCS	[M+NH4]+	266.9	32859911
AllCCS	[M+Na]+	267.2	32859911
AllCCS	[M-H]-	240.5	32859911
AllCCS	[M+Na-2H]-	243.6	32859911
AllCCS	[M+HCOO]-	247.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Menaquinone-7	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O	5520.1	Standard polar	33892256
Menaquinone-7	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O	4666.3	Standard non polar	33892256
Menaquinone-7	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O	4742.3	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-7 10V, Positive-QTOF	splash10-0002-2200489000-731853b8403d5c579575	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone-7 20V, Positive-QTOF	splash10-00kr-2409880000-06ae839b9d823b7bc3ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone-7 40V, Positive-QTOF	splash10-000i-3819440000-b19f331d02d6a6ee86b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone-7 10V, Negative-QTOF	splash10-0002-0000009000-3e1905face2bb5323bd1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone-7 20V, Negative-QTOF	splash10-0012-0911127000-6bcf81744979f0c10ad7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone-7 40V, Negative-QTOF	splash10-0i3c-3900353000-0a2e3e76e16a42f7fa67	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

75038

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-7 (HMDB0254436)

MOL for HMDB0254436 (Menaquinone-7)

3D MOL for HMDB0254436 (Menaquinone-7)

3D SDF for HMDB0254436 (Menaquinone-7)

3D-SDF for HMDB0254436 (Menaquinone-7)

PDB for HMDB0254436 (Menaquinone-7)

3D PDB for HMDB0254436 (Menaquinone-7)

SMILES for HMDB0254436 (Menaquinone-7)

INCHI for HMDB0254436 (Menaquinone-7)

Structure for HMDB0254436 (Menaquinone-7)

3D Structure for HMDB0254436 (Menaquinone-7)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra