NP-MRD: Showing NP-Card for menaquinone 7 (NP0251455)

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Record Information

Version

2.0

Created at

2022-09-07 14:39:26 UTC

Updated at

2022-09-07 14:39:27 UTC

NP-MRD ID

NP0251455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

menaquinone 7

Description

Menaquinone 7, also known as MK-7 or vitamin K2(35), belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. menaquinone 7 is found in Brevibacillus brevis. menaquinone 7 was first documented in 2014 (PMID: 24173914). Menaquinone 7 is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 24174310) (PMID: 24296867) (PMID: 24453233).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 08091208242D          

 54 55  0  0  0  0            999 V2000
   13.5749   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    3.5724    2.0625    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 17  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 33 32  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 18  2  0  0  0  0
 35  3  1  0  0  0  0
 35 19  1  0  0  0  0
 35 20  2  0  0  0  0
 36  4  1  0  0  0  0
 36 21  1  0  0  0  0
 36 22  2  0  0  0  0
 37  5  1  0  0  0  0
 37 23  1  0  0  0  0
 37 24  2  0  0  0  0
 38  6  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  2  0  0  0  0
 39  7  1  0  0  0  0
 39 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40  8  1  0  0  0  0
 40 29  1  0  0  0  0
 40 32  2  0  0  0  0
 41  9  1  0  0  0  0
 42 33  1  0  0  0  0
 42 41  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  2  0  0  0  0
 44 43  1  0  0  0  0
 45 41  1  0  0  0  0
 45 43  1  0  0  0  0
 46 42  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  2  0  0  0  0
 48 46  2  0  0  0  0
 49 20  1  0  0  0  0
 50 22  1  0  0  0  0
 51 24  1  0  0  0  0
 52 26  1  0  0  0  0
 53 28  1  0  0  0  0
 54 32  1  0  0  0  0
M  END

     RDKit          3D

112113  0  0  0  0  0  0  0  0999 V2000
  -14.5193    0.2771    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5612   -0.2002    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8139   -1.5042    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4999    0.5054    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1845    1.8003    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9667    1.8133    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6894    1.3977    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5355   -0.0155    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166    2.2758    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4016    2.1364    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.8859    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    0.2148    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187   -1.0857    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481    0.7226   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188    0.3503   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778   -0.6960   -2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -0.6136   -2.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    0.5970   -2.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -1.5781   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713   -1.4675   -1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -1.6445   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -1.5525    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -1.7131    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.3303   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6209    0.1612   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2327    1.3431    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272    2.1084    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0457   -2.1305   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1898   -1.2965    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6151   -0.1035   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1181   -0.8044   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7572   -1.9875   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0705   -2.0751   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4744    1.6905    4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5428    3.1962    4.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9780    3.0321    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
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 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
  8 60  1  0
  8 61  1  0
  8 62  1  0
  6 58  1  0
  6 59  1  0
  5 56  1  0
  5 57  1  0
  4 55  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
M  END


  Mrv0541 08091208242D          

 54 55  0  0  0  0            999 V2000
   13.5749   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    3.5724    2.0625    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 17  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 33 32  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 18  2  0  0  0  0
 35  3  1  0  0  0  0
 35 19  1  0  0  0  0
 35 20  2  0  0  0  0
 36  4  1  0  0  0  0
 36 21  1  0  0  0  0
 36 22  2  0  0  0  0
 37  5  1  0  0  0  0
 37 23  1  0  0  0  0
 37 24  2  0  0  0  0
 38  6  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  2  0  0  0  0
 39  7  1  0  0  0  0
 39 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40  8  1  0  0  0  0
 40 29  1  0  0  0  0
 40 32  2  0  0  0  0
 41  9  1  0  0  0  0
 42 33  1  0  0  0  0
 42 41  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  2  0  0  0  0
 44 43  1  0  0  0  0
 45 41  1  0  0  0  0
 45 43  1  0  0  0  0
 46 42  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  2  0  0  0  0
 48 46  2  0  0  0  0
 49 20  1  0  0  0  0
 50 22  1  0  0  0  0
 51 24  1  0  0  0  0
 52 26  1  0  0  0  0
 53 28  1  0  0  0  0
 54 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C2=CC=CC=C2C1=O)=C(\C)CCC=C(C)C

> <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/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+

> <INCHI_KEY>
RAKQPZMEYJZGPI-LJWNYQGCSA-N

> <FORMULA>
C46H64O2

> <MOLECULAR_WEIGHT>
648.9992

> <EXACT_MASS>
648.490631292

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
83.23594007334077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E)-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>
216.91459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menaquinone 7

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   11   30                                                       
CONECT   11   10   31                                                       
CONECT   12   18   19                                                       
CONECT   13   20   21                                                       
CONECT   14   22   23                                                       
CONECT   15   24   25                                                       
CONECT   16   26   27                                                       
CONECT   17   28   29                                                       
CONECT   18   12   34                                                       
CONECT   19   12   35                                                       
CONECT   20   13   35   49                                                  
CONECT   21   13   36                                                       
CONECT   22   14   36   50                                                  
CONECT   23   14   37                                                       
CONECT   24   15   37   51                                                  
CONECT   25   15   38                                                       
CONECT   26   16   38   52                                                  
CONECT   27   16   39                                                       
CONECT   28   17   39   53                                                  
CONECT   29   17   40                                                       
CONECT   30   10   43                                                       
CONECT   31   11   44                                                       
CONECT   32   33   40   54                                                  
CONECT   33   32   42                                                       
CONECT   34    1    2   18                                                  
CONECT   35    3   19   20                                                  
CONECT   36    4   21   22                                                  
CONECT   37    5   23   24                                                  
CONECT   38    6   25   26                                                  
CONECT   39    7   27   28                                                  
CONECT   40    8   29   32                                                  
CONECT   41    9   42   45                                                  
CONECT   42   33   41   46                                                  
CONECT   43   30   44   45                                                  
CONECT   44   31   43   46                                                  
CONECT   45   41   43   47                                                  
CONECT   46   42   44   48                                                  
CONECT   47   45                                                            
CONECT   48   46                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
CONECT   54   32                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

View in JSmol

Synonyms

Value	Source
(all-e)-2-(3,7,11,15,19,23,27-Heptamethyl-2,6,10,14,18,22,26-octacosahept-aenyl)-3-methyl-1,4-naphthoquinone	ChEBI
(all-e)-2-(3,7,11,15,19,23,27-Heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-3-methyl-1,4-naphthalenedione	ChEBI
MK-7	ChEBI
Vitamin K2(35)	ChEBI
Menaquinone 7	ChEBI
Vitamin MK 7	MeSH
Menaquinone-7	MeSH

Chemical Formula

C₄₆H₆₄O₂

Average Mass

648.9992 Da

Monoisotopic Mass

648.49063 Da

IUPAC Name

2-[(2E,6E,10E,14E,18E,22E)-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

menaquinone 7

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C2=CC=CC=C2C1=O)=C(\C)CCC=C(C)C

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/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+

InChI Key

RAKQPZMEYJZGPI-LJWNYQGCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Brevibacillus brevis	LOTUS Database	35616633

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
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

menaquinone (CHEBI:44245 )

Physical Properties

State

Not Available

Experimental 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

Predicted 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	83.24 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

External Links

HMDB ID

Not Available

DrugBank ID

DB13075

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-9718

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5287554

PDB ID

Not Available

ChEBI ID

44245

Good Scents ID

Not Available

References

General References

Berenjian A, Mahanama R, Talbot A, Regtop H, Kavanagh J, Dehghani F: Designing of an intensification process for biosynthesis and recovery of menaquinone-7. Appl Biochem Biotechnol. 2014 Feb;172(3):1347-57. doi: 10.1007/s12010-013-0602-7. Epub 2013 Oct 31. [PubMed:24173914 ]
Dastager SG, Mawlankar R, Tang SK, Srinivasan K, Ramana VV, Shouche YS: Bacillus enclensis sp. nov., isolated from sediment sample. Antonie Van Leeuwenhoek. 2014 Jan;105(1):199-206. doi: 10.1007/s10482-013-0066-3. Epub 2013 Oct 31. [PubMed:24174310 ]
Theuwissen E, Magdeleyns EJ, Braam LA, Teunissen KJ, Knapen MH, Binnekamp IA, van Summeren MJ, Vermeer C: Vitamin K status in healthy volunteers. Food Funct. 2014 Feb;5(2):229-34. doi: 10.1039/c3fo60464k. [PubMed:24296867 ]
Wu M, Yang G, Yu Z, Zhuang L, Jin Y, Zhou S: Oceanobacillus luteolus sp. nov., isolated from soil. Int J Syst Evol Microbiol. 2014 May;64(Pt 5):1495-1500. doi: 10.1099/ijs.0.057869-0. Epub 2014 Jan 22. [PubMed:24453233 ]
LOTUS database [Link]

Showing NP-Card for menaquinone 7 (NP0251455)

MOL for NP0251455 (menaquinone 7)

3D MOL for NP0251455 (menaquinone 7)

3D SDF for NP0251455 (menaquinone 7)

3D-SDF for NP0251455 (menaquinone 7)

PDB for NP0251455 (menaquinone 7)

3D PDB for NP0251455 (menaquinone 7)

SMILES for NP0251455 (menaquinone 7)

INCHI for NP0251455 (menaquinone 7)

Structure for NP0251455 (menaquinone 7)

3D Structure for NP0251455 (menaquinone 7)