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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:44:54 UTC

Update Date

2021-09-26 23:08:25 UTC

HMDB ID

HMDB0254437

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Menaquinone-9

Description

2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-1,4-dihydronaphthalene-1,4-dione 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. 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-1,4-dihydronaphthalene-1,4-dione 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-9 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Menaquinone-9 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


  Mrv1533004231519092D          

 58 59  0  0  0  0            999 V2000
  -12.1460  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -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
  -12.8605  -22.2750    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  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  2  0  0  0  0
 34 50  1  0  0  0  0
 30 51  1  0  0  0  0
 26 52  1  0  0  0  0
 22 53  1  0  0  0  0
 18 54  1  0  0  0  0
 14 55  1  0  0  0  0
 10 56  1  0  0  0  0
  6 57  1  0  0  0  0
  2 58  1  0  0  0  0
M  END

HMDB0254437
     RDKit          3D
Menaquinone-9
138139  0  0  0  0  0  0  0  0999 V2000
  -15.9942   -1.3596   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6129   -2.1454   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6890   -3.0265   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4364   -2.1351   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3338   -1.3092   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0614   -0.1591   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6952   -0.4786    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7248   -1.1506    1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5798   -0.1935    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4386    0.5448    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2697    1.8037    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2181    2.7067    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2166    3.9876    2.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2893    2.6903    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8803    1.7467   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911    1.0496   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985    1.9748    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221    2.7469    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240    2.1535   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    1.5119   -1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    0.9942   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -0.1214   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    0.0049    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -1.2800   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -2.4418   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -2.5318    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210   -2.5497   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -3.6482   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -1.5367   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.4210    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -0.2544    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -0.0274    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -1.1463    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.1215    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    1.8617    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.4679    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584    0.3374    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    0.4085    3.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734   -0.6821    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5955   -1.8620    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9871   -1.8623    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6631   -0.6166    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180   -0.3611    2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0693    0.2695    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    0.2471   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    0.4787   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    1.4360   -2.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6702    2.3603   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1274    1.6051   -2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4282    2.5290   -3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1538    0.7374   -2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4866    0.8991   -2.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4230    0.0524   -2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0435   -0.9457   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7152   -1.1032   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7702   -0.2668   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3643   -0.4480   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322   -1.3630   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0609   -1.0046   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9511   -2.0235   -3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3819   -0.4647   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4692   -3.1392    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6890   -2.5943   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6115   -3.9997   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2430   -2.7846    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3799   -1.9043   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5139   -0.9440   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4117    0.5530   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0426    0.4623   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4671   -2.1814    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7749   -0.5781    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7019   -1.0023    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3757   -0.4830    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7177    0.6469   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5255   -0.1045    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1829    1.4794    2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2906    2.3151    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2108    4.4063    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1339    3.5777    3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    4.5949    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6618    3.6568    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6498    0.9995   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6539    2.3800   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    0.4167    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3226    0.3190   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    3.8105    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849    2.4182    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    2.4799    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    2.9221   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    2.2092   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598    0.6527   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    0.6644   -2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    1.8131   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    1.0272    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.6023    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -0.3696    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.3353   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5880   -2.5074    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231519092D          

 58 59  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0254437

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(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/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3

> <INCHI_KEY>
WCRXHNIUHQUASO-UHFFFAOYSA-N

> <FORMULA>
C56H80O2

> <MOLECULAR_WEIGHT>
785.254

> <EXACT_MASS>
784.615831816

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
100.87357254132124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
10.23

> <JCHEM_LOGP>
16.778278739333334

> <ALOGPS_LOGS>
-6.62

> <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>
264.5198000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254437
     RDKit          3D
Menaquinone-9
138139  0  0  0  0  0  0  0  0999 V2000
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  -10.2697    1.8037    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
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HETATM   43  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -21.339 -36.960   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -24.006 -41.580   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   56                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   55                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   54                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   53                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   52                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   51                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   50                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47   37   49                                                  
CONECT   49   48                                                            
CONECT   50   34                                                            
CONECT   51   30                                                            
CONECT   52   26                                                            
CONECT   53   22                                                            
CONECT   54   18                                                            
CONECT   55   14                                                            
CONECT   56   10                                                            
CONECT   57    6                                                            
CONECT   58    2                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

COMPND    HMDB0254437
HETATM    1  C1  UNL     1     -15.994  -1.360  -2.485  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.613  -2.145  -1.300  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.689  -3.026  -0.702  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.436  -2.135  -0.724  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.334  -1.309  -1.216  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.061  -0.159  -0.285  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.695  -0.479   1.074  1.00  0.00           C  
HETATM    8  C8  UNL     1     -13.725  -1.151   1.961  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.580  -0.194   1.656  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.439   0.545   0.993  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.270   1.804   1.763  1.00  0.00           C  
HETATM   12  C12 UNL     1      -9.218   2.707   1.407  1.00  0.00           C  
HETATM   13  C13 UNL     1      -9.217   3.988   2.308  1.00  0.00           C  
HETATM   14  C14 UNL     1      -8.289   2.690   0.530  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.880   1.747  -0.503  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.591   1.050  -0.196  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.499   1.975   0.087  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.522   2.747   1.399  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.424   2.154  -0.629  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.995   1.512  -1.881  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.586   0.994  -1.749  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.488  -0.121  -0.805  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.985   0.005   0.586  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.926  -1.280  -1.217  1.00  0.00           C  
HETATM   25  C25 UNL     1      -1.796  -2.442  -0.338  1.00  0.00           C  
HETATM   26  C26 UNL     1      -0.460  -2.532   0.329  1.00  0.00           C  
HETATM   27  C27 UNL     1       0.721  -2.550  -0.538  1.00  0.00           C  
HETATM   28  C28 UNL     1       0.959  -3.648  -1.486  1.00  0.00           C  
HETATM   29  C29 UNL     1       1.631  -1.537  -0.473  1.00  0.00           C  
HETATM   30  C30 UNL     1       1.442  -0.421   0.447  1.00  0.00           C  
HETATM   31  C31 UNL     1       2.298  -0.254   1.636  1.00  0.00           C  
HETATM   32  C32 UNL     1       3.742  -0.027   1.289  1.00  0.00           C  
HETATM   33  C33 UNL     1       4.469  -1.146   0.669  1.00  0.00           C  
HETATM   34  C34 UNL     1       4.237   1.122   1.617  1.00  0.00           C  
HETATM   35  C35 UNL     1       5.443   1.862   1.555  1.00  0.00           C  
HETATM   36  C36 UNL     1       6.738   1.468   1.052  1.00  0.00           C  
HETATM   37  C37 UNL     1       7.458   0.337   1.675  1.00  0.00           C  
HETATM   38  C38 UNL     1       7.658   0.409   3.139  1.00  0.00           C  
HETATM   39  C39 UNL     1       7.873  -0.682   0.941  1.00  0.00           C  
HETATM   40  C40 UNL     1       8.595  -1.862   1.419  1.00  0.00           C  
HETATM   41  C41 UNL     1       9.987  -1.862   0.746  1.00  0.00           C  
HETATM   42  C42 UNL     1      10.663  -0.617   1.128  1.00  0.00           C  
HETATM   43  C43 UNL     1      10.918  -0.361   2.582  1.00  0.00           C  
HETATM   44  C44 UNL     1      11.069   0.269   0.276  1.00  0.00           C  
HETATM   45  C45 UNL     1      10.966   0.247  -1.203  1.00  0.00           C  
HETATM   46  C46 UNL     1      12.392   0.479  -1.671  1.00  0.00           C  
HETATM   47  C47 UNL     1      12.721   1.436  -2.492  1.00  0.00           C  
HETATM   48  C48 UNL     1      11.670   2.360  -3.015  1.00  0.00           C  
HETATM   49  C49 UNL     1      14.127   1.605  -2.867  1.00  0.00           C  
HETATM   50  O1  UNL     1      14.428   2.529  -3.658  1.00  0.00           O  
HETATM   51  C50 UNL     1      15.154   0.737  -2.346  1.00  0.00           C  
HETATM   52  C51 UNL     1      16.487   0.899  -2.688  1.00  0.00           C  
HETATM   53  C52 UNL     1      17.423   0.052  -2.156  1.00  0.00           C  
HETATM   54  C53 UNL     1      17.043  -0.946  -1.292  1.00  0.00           C  
HETATM   55  C54 UNL     1      15.715  -1.103  -0.955  1.00  0.00           C  
HETATM   56  C55 UNL     1      14.770  -0.267  -1.478  1.00  0.00           C  
HETATM   57  C56 UNL     1      13.364  -0.448  -1.095  1.00  0.00           C  
HETATM   58  O2  UNL     1      13.032  -1.363  -0.309  1.00  0.00           O  
HETATM   59  H1  UNL     1     -17.061  -1.005  -2.416  1.00  0.00           H  
HETATM   60  H2  UNL     1     -15.951  -2.024  -3.386  1.00  0.00           H  
HETATM   61  H3  UNL     1     -15.382  -0.465  -2.618  1.00  0.00           H  
HETATM   62  H4  UNL     1     -16.469  -3.139   0.376  1.00  0.00           H  
HETATM   63  H5  UNL     1     -17.689  -2.594  -0.904  1.00  0.00           H  
HETATM   64  H6  UNL     1     -16.611  -4.000  -1.227  1.00  0.00           H  
HETATM   65  H7  UNL     1     -14.243  -2.785   0.133  1.00  0.00           H  
HETATM   66  H8  UNL     1     -12.380  -1.904  -1.316  1.00  0.00           H  
HETATM   67  H9  UNL     1     -13.514  -0.944  -2.257  1.00  0.00           H  
HETATM   68  H10 UNL     1     -12.412   0.553  -0.836  1.00  0.00           H  
HETATM   69  H11 UNL     1     -14.043   0.462  -0.212  1.00  0.00           H  
HETATM   70  H12 UNL     1     -13.467  -2.181   2.210  1.00  0.00           H  
HETATM   71  H13 UNL     1     -13.775  -0.578   2.930  1.00  0.00           H  
HETATM   72  H14 UNL     1     -14.702  -1.002   1.496  1.00  0.00           H  
HETATM   73  H15 UNL     1     -11.376  -0.483   2.715  1.00  0.00           H  
HETATM   74  H16 UNL     1     -10.718   0.647  -0.045  1.00  0.00           H  
HETATM   75  H17 UNL     1      -9.526  -0.104   1.075  1.00  0.00           H  
HETATM   76  H18 UNL     1     -10.183   1.479   2.862  1.00  0.00           H  
HETATM   77  H19 UNL     1     -11.291   2.315   1.787  1.00  0.00           H  
HETATM   78  H20 UNL     1     -10.211   4.406   2.115  1.00  0.00           H  
HETATM   79  H21 UNL     1      -9.134   3.578   3.331  1.00  0.00           H  
HETATM   80  H22 UNL     1      -8.366   4.595   2.029  1.00  0.00           H  
HETATM   81  H23 UNL     1      -7.662   3.657   0.525  1.00  0.00           H  
HETATM   82  H24 UNL     1      -8.650   0.999  -0.809  1.00  0.00           H  
HETATM   83  H25 UNL     1      -7.654   2.380  -1.446  1.00  0.00           H  
HETATM   84  H26 UNL     1      -6.774   0.417   0.714  1.00  0.00           H  
HETATM   85  H27 UNL     1      -6.323   0.319  -1.010  1.00  0.00           H  
HETATM   86  H28 UNL     1      -5.514   3.811   1.162  1.00  0.00           H  
HETATM   87  H29 UNL     1      -6.385   2.418   1.965  1.00  0.00           H  
HETATM   88  H30 UNL     1      -4.574   2.480   1.959  1.00  0.00           H  
HETATM   89  H31 UNL     1      -3.685   2.922  -0.258  1.00  0.00           H  
HETATM   90  H32 UNL     1      -4.085   2.209  -2.756  1.00  0.00           H  
HETATM   91  H33 UNL     1      -4.660   0.653  -2.148  1.00  0.00           H  
HETATM   92  H34 UNL     1      -2.223   0.664  -2.753  1.00  0.00           H  
HETATM   93  H35 UNL     1      -1.892   1.813  -1.420  1.00  0.00           H  
HETATM   94  H36 UNL     1      -2.952   1.027   0.990  1.00  0.00           H  
HETATM   95  H37 UNL     1      -2.325  -0.602   1.282  1.00  0.00           H  
HETATM   96  H38 UNL     1      -4.028  -0.370   0.653  1.00  0.00           H  
HETATM   97  H39 UNL     1      -1.564  -1.335  -2.232  1.00  0.00           H  
HETATM   98  H40 UNL     1      -1.910  -3.378  -0.969  1.00  0.00           H  
HETATM   99  H41 UNL     1      -2.588  -2.507   0.431  1.00  0.00           H  
HETATM  100  H42 UNL     1      -0.447  -3.589   0.820  1.00  0.00           H  
HETATM  101  H43 UNL     1      -0.345  -1.892   1.221  1.00  0.00           H  
HETATM  102  H44 UNL     1       0.827  -3.321  -2.556  1.00  0.00           H  
HETATM  103  H45 UNL     1       2.005  -4.031  -1.442  1.00  0.00           H  
HETATM  104  H46 UNL     1       0.253  -4.475  -1.351  1.00  0.00           H  
HETATM  105  H47 UNL     1       2.462  -1.594  -1.147  1.00  0.00           H  
HETATM  106  H48 UNL     1       0.344  -0.219   0.696  1.00  0.00           H  
HETATM  107  H49 UNL     1       1.626   0.564  -0.186  1.00  0.00           H  
HETATM  108  H50 UNL     1       2.225  -1.161   2.303  1.00  0.00           H  
HETATM  109  H51 UNL     1       1.895   0.636   2.218  1.00  0.00           H  
HETATM  110  H52 UNL     1       3.825  -2.065   0.577  1.00  0.00           H  
HETATM  111  H53 UNL     1       4.921  -0.926  -0.302  1.00  0.00           H  
HETATM  112  H54 UNL     1       5.286  -1.529   1.360  1.00  0.00           H  
HETATM  113  H55 UNL     1       3.405   1.768   2.143  1.00  0.00           H  
HETATM  114  H56 UNL     1       5.178   2.875   1.056  1.00  0.00           H  
HETATM  115  H57 UNL     1       5.626   2.258   2.648  1.00  0.00           H  
HETATM  116  H58 UNL     1       6.789   1.384  -0.084  1.00  0.00           H  
HETATM  117  H59 UNL     1       7.446   2.357   1.216  1.00  0.00           H  
HETATM  118  H60 UNL     1       8.238  -0.394   3.584  1.00  0.00           H  
HETATM  119  H61 UNL     1       6.614   0.466   3.577  1.00  0.00           H  
HETATM  120  H62 UNL     1       8.125   1.366   3.459  1.00  0.00           H  
HETATM  121  H63 UNL     1       7.674  -0.678  -0.147  1.00  0.00           H  
HETATM  122  H64 UNL     1       8.086  -2.765   0.971  1.00  0.00           H  
HETATM  123  H65 UNL     1       8.635  -2.035   2.484  1.00  0.00           H  
HETATM  124  H66 UNL     1      10.596  -2.721   1.108  1.00  0.00           H  
HETATM  125  H67 UNL     1       9.885  -1.996  -0.334  1.00  0.00           H  
HETATM  126  H68 UNL     1      10.503  -1.145   3.238  1.00  0.00           H  
HETATM  127  H69 UNL     1      10.515   0.605   2.893  1.00  0.00           H  
HETATM  128  H70 UNL     1      12.019  -0.299   2.780  1.00  0.00           H  
HETATM  129  H71 UNL     1      11.570   1.186   0.667  1.00  0.00           H  
HETATM  130  H72 UNL     1      10.603  -0.707  -1.609  1.00  0.00           H  
HETATM  131  H73 UNL     1      10.366   1.110  -1.589  1.00  0.00           H  
HETATM  132  H74 UNL     1      11.043   1.835  -3.756  1.00  0.00           H  
HETATM  133  H75 UNL     1      12.221   3.183  -3.557  1.00  0.00           H  
HETATM  134  H76 UNL     1      11.120   2.875  -2.215  1.00  0.00           H  
HETATM  135  H77 UNL     1      16.717   1.699  -3.372  1.00  0.00           H  
HETATM  136  H78 UNL     1      18.452   0.177  -2.424  1.00  0.00           H  
HETATM  137  H79 UNL     1      17.774  -1.629  -0.855  1.00  0.00           H  
HETATM  138  H80 UNL     1      15.387  -1.878  -0.281  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4    4
CONECT    3   62   63   64
CONECT    4    5   65
CONECT    5    6   66   67
CONECT    6    7   68   69
CONECT    7    8    9    9
CONECT    8   70   71   72
CONECT    9   10   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   14   14
CONECT   13   78   79   80
CONECT   14   15   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   19   19
CONECT   18   86   87   88
CONECT   19   20   89
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   24   24
CONECT   23   94   95   96
CONECT   24   25   97
CONECT   25   26   98   99
CONECT   26   27  100  101
CONECT   27   28   29   29
CONECT   28  102  103  104
CONECT   29   30  105
CONECT   30   31  106  107
CONECT   31   32  108  109
CONECT   32   33   34   34
CONECT   33  110  111  112
CONECT   34   35  113
CONECT   35   36  114  115
CONECT   36   37  116  117
CONECT   37   38   39   39
CONECT   38  118  119  120
CONECT   39   40  121
CONECT   40   41  122  123
CONECT   41   42  124  125
CONECT   42   43   44   44
CONECT   43  126  127  128
CONECT   44   45  129
CONECT   45   46  130  131
CONECT   46   47   47   57
CONECT   47   48   49
CONECT   48  132  133  134
CONECT   49   50   50   51
CONECT   51   52   52   56
CONECT   52   53  135
CONECT   53   54   54  136
CONECT   54   55  137
CONECT   55   56   56  138
CONECT   56   57
CONECT   57   58   58
END

HMDB0254437
     RDKit          3D
Menaquinone-9
138139  0  0  0  0  0  0  0  0999 V2000
  -15.9942   -1.3596   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6129   -2.1454   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6890   -3.0265   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4364   -2.1351   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3338   -1.3092   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0614   -0.1591   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6952   -0.4786    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7248   -1.1506    1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5798   -0.1935    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4386    0.5448    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2697    1.8037    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2181    2.7067    1.4067 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

C₅₆H₈₀O₂

Average Molecular Weight

785.254

Monoisotopic Molecular Weight

784.615831816

IUPAC Name

2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-1,4-dihydronaphthalene-1,4-dione

Traditional Name

2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-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)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3

InChI Key

WCRXHNIUHQUASO-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 menaquinone (CPD-9720 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.23	ALOGPS
logP	16.78	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	26	ChemAxon
Refractivity	264.52 m³·mol⁻¹	ChemAxon
Polarizability	100.87 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]+	271.953	30932474
DeepCCS	[M-H]-	269.786	30932474
DeepCCS	[M-2H]-	303.027	30932474
DeepCCS	[M+Na]+	277.694	30932474
AllCCS	[M+H]+	288.8	32859911
AllCCS	[M+H-H2O]+	288.3	32859911
AllCCS	[M+NH4]+	289.2	32859911
AllCCS	[M+Na]+	289.3	32859911
AllCCS	[M-H]-	261.2	32859911
AllCCS	[M+Na-2H]-	263.3	32859911
AllCCS	[M+HCOO]-	265.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	50.6218 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6634.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1389.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	595.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	671.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2013.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1822.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	143.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4526.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1644.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2726.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1715.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	951.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	314.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1350.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Menaquinone-9	CC(C)=CCCC(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	6254.5	Standard polar	33892256
Menaquinone-9	CC(C)=CCCC(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	5425.6	Standard non polar	33892256
Menaquinone-9	CC(C)=CCCC(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	5501.0	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-9 10V, Positive-QTOF	splash10-000i-1100024900-0bedd14ea55ac97d57f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone-9 20V, Positive-QTOF	splash10-00bj-1103219200-926b9636d26a07a73f1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone-9 40V, Positive-QTOF	splash10-0a4r-1609435200-a6dc8bf6e00cd06f23c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone-9 10V, Negative-QTOF	splash10-001i-0000000900-3dc78fe07bda70d69402	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone-9 20V, Negative-QTOF	splash10-001r-0911102700-fa60d76f13fd86e626f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menaquinone-9 40V, Negative-QTOF	splash10-0v01-2900025600-98862aa79f53c0ba4883	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

160508

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-9 (HMDB0254437)

MOL for HMDB0254437 (Menaquinone-9)

3D MOL for HMDB0254437 (Menaquinone-9)

3D SDF for HMDB0254437 (Menaquinone-9)

3D-SDF for HMDB0254437 (Menaquinone-9)

PDB for HMDB0254437 (Menaquinone-9)

3D PDB for HMDB0254437 (Menaquinone-9)

SMILES for HMDB0254437 (Menaquinone-9)

INCHI for HMDB0254437 (Menaquinone-9)

Structure for HMDB0254437 (Menaquinone-9)

3D Structure for HMDB0254437 (Menaquinone-9)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra