NP-MRD: Showing NP-Card for MTK-7 (NP0004453)

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Record Information

Version

2.0

Created at

2020-12-09 01:56:20 UTC

Updated at

2021-07-15 16:49:13 UTC

NP-MRD ID

NP0004453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

MTK-7

Provided By

NPAtlas

Description

MTK-7, also known as MTK-7 CPD or methionaquinone-7, belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. MTK-7 is found in Unknown-fungus sp. Based on a literature review very few articles have been published on MTK-7.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117523D          

113114  0  0  0  0            999 V2000
   -6.3504   -1.1539    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6180    0.0283    1.2980 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2583   -0.6640    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2920    0.0981    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3089    1.5079    0.8793 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.8606    2.7040   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9331    2.5498   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6184    3.4115   -0.9861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8656    2.8080   -2.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012117523D          

113114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C1=C(SC([H])([H])[H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2C1=O)\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H64O2S/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)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/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>
CCEUXAUPUPCAQR-LJWNYQGCSA-N

> <FORMULA>
C46H64O2S

> <MOLECULAR_WEIGHT>
681.08

> <EXACT_MASS>
680.462702475

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
86.76854139200408

> <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-(methylsulfanyl)-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
9.62

> <JCHEM_LOGP>
13.445165581666666

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4036579558979145

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
225.30290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-05 g/l

> <JCHEM_TRADITIONAL_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-(methylsulfanyl)naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
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    8.4541    2.7801   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    3.6691   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    3.4370   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -0.2708    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344   -0.0046   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071    0.6124    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7327   -1.8652    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4611    0.6525   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8239   -0.3800   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2800    0.4921   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614   -2.8199   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2528   -3.3317   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0031   -1.9899   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6566   -3.6910   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258   -1.3761    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4476   -5.3295    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8652   -4.5997    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836   -4.9625    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820   -3.3534    4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8940   -3.1181    4.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -1.7391    3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8601   -1.8613    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1494   -4.2561    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1169   -5.6530    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8919   -4.6473    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  7  8  1  0
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  9 10  1  0
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 15 16  1  0
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 31 32  2  0
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 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
  4 40  1  0
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 43 44  1  0
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  1 50  1  0
  1 51  1  0
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  6 55  1  0
  8 56  1  0
  8 57  1  0
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  9 59  1  0
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 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
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 38105  1  0
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 45112  1  0
 46113  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.350  -1.154   1.812  0.00  0.00           C+0
HETATM    2  S   UNK     0      -7.618   0.028   1.298  0.00  0.00           S+0
HETATM    3  C   UNK     0      -9.258  -0.664   1.491  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.292   0.098   1.277  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.309   1.508   0.879  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.057   2.185   0.594  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.861   2.704  -0.643  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.933   2.550  -1.632  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.618   3.412  -0.986  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.866   2.808  -2.154  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.385   1.437  -1.937  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.088   1.141  -2.183  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.193   2.208  -2.669  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.594  -0.235  -2.008  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.528  -0.404  -0.963  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.306   0.380  -1.180  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.138  -0.241  -1.424  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.112  -1.723  -1.467  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.045   0.603  -1.647  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.173   0.390  -0.656  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.236   1.363  -1.043  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.660   2.334  -0.237  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.055   2.460   1.118  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.681   3.318  -0.652  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.897   3.297   0.216  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.524   1.935   0.134  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.734   1.770  -0.385  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.423   3.002  -0.879  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.347   0.437  -0.429  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.671   0.383   0.303  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.204  -1.006   0.178  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.333  -1.208  -0.516  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.010  -0.031  -1.135  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.901  -2.546  -0.667  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.327  -2.674  -0.124  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.422  -2.375   1.319  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.847  -3.239   2.229  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.277  -4.620   1.860  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.897  -2.824   3.660  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.617  -0.551   1.465  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.658   0.127   1.276  0.00  0.00           O+0
HETATM   42  C   UNK     0     -11.766  -1.933   1.859  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.017  -2.523   2.024  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.139  -3.846   2.394  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.022  -4.620   2.610  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.778  -4.054   2.452  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.656  -2.713   2.077  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.364  -2.087   1.896  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.333  -2.763   2.085  0.00  0.00           O+0
HETATM   50  H   UNK     0      -6.532  -1.520   2.848  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.386  -0.606   1.837  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.319  -1.973   1.079  0.00  0.00           H+0
HETATM   53  H   UNK     0     -11.073   1.656   0.063  0.00  0.00           H+0
HETATM   54  H   UNK     0     -10.799   2.086   1.741  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.257   2.342   1.298  0.00  0.00           H+0
HETATM   56  H   UNK     0     -10.153   1.481  -1.901  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.583   3.000  -2.603  0.00  0.00           H+0
HETATM   58  H   UNK     0     -10.858   3.107  -1.377  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.868   4.472  -1.167  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.890   3.354  -0.117  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.465   2.878  -3.102  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.984   3.469  -2.323  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.048   0.632  -1.577  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.290   1.715  -3.136  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.637   2.753  -3.546  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.946   2.962  -1.921  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.444  -0.932  -1.764  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.193  -0.540  -3.025  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.952  -0.161   0.060  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.234  -1.484  -0.861  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.304   1.482  -1.115  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.370  -2.202  -0.511  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.779  -2.135  -2.258  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.073  -2.055  -1.741  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.489   0.317  -2.647  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.242   1.649  -1.726  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.585  -0.627  -0.810  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.870   0.478   0.387  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.692   1.289  -2.019  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.949   2.498   0.983  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.330   3.447   1.536  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.349   1.679   1.821  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.022   3.084  -1.699  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.237   4.346  -0.620  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.579   4.096  -0.179  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.626   3.520   1.271  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.930   1.130   0.518  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.454   2.780  -1.226  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.552   3.669  -0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.786   3.437  -1.669  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.682  -0.271   0.150  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.434  -0.005  -1.441  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.507   0.612   1.389  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.423   1.076  -0.061  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.733  -1.865   0.617  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.461   0.653  -0.395  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.824  -0.380  -1.808  0.00  0.00           H+0
HETATM   98  H   UNK     0      10.280   0.492  -1.807  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.961  -2.820  -1.753  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.253  -3.332  -0.208  0.00  0.00           H+0
HETATM  101  H   UNK     0      13.003  -1.990  -0.717  0.00  0.00           H+0
HETATM  102  H   UNK     0      12.657  -3.691  -0.363  0.00  0.00           H+0
HETATM  103  H   UNK     0      12.126  -1.376   1.686  0.00  0.00           H+0
HETATM  104  H   UNK     0      12.448  -5.330   1.787  0.00  0.00           H+0
HETATM  105  H   UNK     0      13.865  -4.600   0.931  0.00  0.00           H+0
HETATM  106  H   UNK     0      13.984  -4.963   2.671  0.00  0.00           H+0
HETATM  107  H   UNK     0      12.082  -3.353   4.178  0.00  0.00           H+0
HETATM  108  H   UNK     0      13.894  -3.118   4.091  0.00  0.00           H+0
HETATM  109  H   UNK     0      12.829  -1.739   3.711  0.00  0.00           H+0
HETATM  110  H   UNK     0     -13.860  -1.861   1.839  0.00  0.00           H+0
HETATM  111  H   UNK     0     -14.149  -4.256   2.508  0.00  0.00           H+0
HETATM  112  H   UNK     0     -12.117  -5.653   2.897  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.892  -4.647   2.619  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   56   57   58                                             
CONECT    9    7   10   59   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   10   12   63                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   64   65   66                                             
CONECT   14   12   15   67   68                                             
CONECT   15   14   16   69   70                                             
CONECT   16   15   17   71                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   72   73   74                                             
CONECT   19   17   20   75   76                                             
CONECT   20   19   21   77   78                                             
CONECT   21   20   22   79                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   80   81   82                                             
CONECT   24   22   25   83   84                                             
CONECT   25   24   26   85   86                                             
CONECT   26   25   27   87                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   88   89   90                                             
CONECT   29   27   30   91   92                                             
CONECT   30   29   31   93   94                                             
CONECT   31   30   32   95                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   96   97   98                                             
CONECT   34   32   35   99  100                                             
CONECT   35   34   36  101  102                                             
CONECT   36   35   37  103                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37  104  105  106                                             
CONECT   39   37  107  108  109                                             
CONECT   40    4   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44  110                                                  
CONECT   44   43   45  111                                                  
CONECT   45   44   46  112                                                  
CONECT   46   45   47  113                                                  
CONECT   47   46   48   42                                                  
CONECT   48   47   49    3                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  228    0
END

RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
MTK-7 CPD	MeSH
Methionaquinone-7	MeSH
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-(methylsulphanyl)-1,4-dihydronaphthalene-1,4-dione	Generator

Chemical Formula

C₄₆H₆₄O₂S

Average Mass

681.0800 Da

Monoisotopic Mass

680.46270 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-(methylsulfanyl)-1,4-dihydronaphthalene-1,4-dione

Traditional 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-(methylsulfanyl)naphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

CSC1=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C46H64O2S/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)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/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

CCEUXAUPUPCAQR-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Unknown-fungus sp.	NPAtlas	12501400

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
Quinone
Aryl ketone
Vinylogous thioester
Benzenoid
Ketone
Thioenolether
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	9.62	ALOGPS
logP	13.45	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-7.4	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	21	ChemAxon
Refractivity	225.3 m³·mol⁻¹	ChemAxon
Polarizability	86.77 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

NPAtlas ID

NPA006999

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58837977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90657947

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for MTK-7 (NP0004453)

MOL for NP0004453 (MTK-7)

3D MOL for NP0004453 (MTK-7)

3D SDF for NP0004453 (MTK-7)

3D-SDF for NP0004453 (MTK-7)

PDB for NP0004453 (MTK-7)

3D PDB for NP0004453 (MTK-7)

SMILES for NP0004453 (MTK-7)

INCHI for NP0004453 (MTK-7)

Structure for NP0004453 (MTK-7)

3D Structure for NP0004453 (MTK-7)