Np mrd loader

Showing NP-Card for MK-8 (NP0004809)

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Record Information
Version2.0
Created at2020-12-09 02:13:00 UTC
Updated at2021-07-15 16:50:13 UTC
NP-MRD IDNP0004809
Secondary Accession NumbersNone
Natural Product Identification
Common NameMK-8
Provided ByNPAtlasNPAtlas Logo
DescriptionMenaquinone 8 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. Menaquinone 8 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. MK-8 is found in Enterobacter cloacae and Micrococcus. MK-8 was first documented in 2021 (PMID: 33578995). Based on a literature review very few articles have been published on Menaquinone 8.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004809 (MK-8)


  Mrv1652307012117553D          

125126  0  0  0  0            999 V2000
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    6.1983    1.1117   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    0.5647    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0004809 (MK-8)

     RDKit          3D

125126  0  0  0  0  0  0  0  0999 V2000
   13.3336   -3.6205   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9513   -2.1970   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5016   -1.9463   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9415   -1.4031   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158   -0.0216   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    0.7358   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0220    2.1490   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9264    2.9702   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5508    2.6513    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6720    2.0206    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    2.8928    2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004809 (MK-8)


  Mrv1652307012117553D          

125126  0  0  0  0            999 V2000
   13.3336   -3.6205   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5852   -0.1422    2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4449    0.0210    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4197   -0.6871   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6489   -1.4624    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5812   -4.2763   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -3.8602   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2848   -3.7490   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9759   -2.8801   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1052   -1.8844   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1405   -1.0781   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9701   -1.9074   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6795    0.5651   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4974    0.0587    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0045    0.2403   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2901    0.8373   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4544    3.9889   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9274    3.0813   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9274    2.5392   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8557    3.7055    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1998    1.8815    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774    1.0268    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558    3.9352    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9309    2.5068    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3771    2.8475   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889    4.2726   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9540    4.3422   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1549    2.0839    3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7912    0.1129    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4799    0.3118    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    0.9061   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004809

> <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])C([H])([H])C(=C(/[H])C([H])([H])C1=C(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])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22-,40-24-,41-26+,42-28-,43-30+,44-32+,45-36+

> <INCHI_KEY>
LXKDFTDVRVLXFY-UHFFFAOYSA-N

> <FORMULA>
C51H72O2

> <MOLECULAR_WEIGHT>
717.135

> <EXACT_MASS>
716.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
93.07742445068789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.93

> <JCHEM_LOGP>
15.118564464333328

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343414413889

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
240.71720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004809 (MK-8)

     RDKit          3D

125126  0  0  0  0  0  0  0  0999 V2000
   13.3336   -3.6205   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9513   -2.1970   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5016   -1.9463   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9415   -1.4031   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158   -0.0216   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    0.7358   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0220    2.1490   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9264    2.9702   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5508    2.6513    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6720    2.0206    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    2.8928    2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6143    3.0636    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1264    3.6659   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    2.7073    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967    2.1261    2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704    0.8010    1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327    0.8430    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983    1.1117   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    0.5647    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    0.5723    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -0.7680    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.6777   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.3504   -2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.8634   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.1842    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -2.4456    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -2.4158    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -2.3953   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -2.4793    1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924   -2.4585    1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -1.2730    1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -1.2665    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170   -2.3999    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1376   -0.2019    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720   -0.1813    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7907   -0.0470   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004809 (MK-8)

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      13.334  -3.620  -1.804  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.951  -2.197  -1.400  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.502  -1.946  -1.348  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.941  -1.403  -1.147  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.016  -0.022  -0.746  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.722   0.736  -0.666  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.022   2.149  -0.216  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.926   2.970  -1.111  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.551   2.651   0.863  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.672   2.021   1.841  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.466   2.893   2.122  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.614   3.064   0.967  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.126   3.666  -0.305  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.319   2.707   0.984  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.597   2.126   2.099  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.970   0.801   1.827  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.933   0.843   0.794  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.198   1.112  -0.626  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.673   0.565   1.131  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.536   0.572   0.208  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.791  -0.768   0.152  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.626  -0.678  -0.728  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.870  -0.350  -2.169  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.380  -0.863  -0.335  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.048  -1.184   1.040  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.706  -2.446   1.291  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.060  -2.416   0.707  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.312  -2.395  -0.730  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.072  -2.479   1.562  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.492  -2.458   1.163  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.170  -1.273   1.851  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.597  -1.266   1.520  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.517  -2.400   1.849  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.138  -0.202   0.889  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.572  -0.181   0.555  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.791  -0.047  -0.933  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.313  -0.033  -1.111  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.973   1.097  -0.426  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.840  -0.973  -1.841  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.214  -1.271  -2.214  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.234  -0.541  -1.482  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.059   0.281  -2.108  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.947   0.466  -3.572  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.119   1.028  -1.399  0.00  0.00           C+0
HETATM   45  O   UNK     0     -15.906   1.811  -1.980  0.00  0.00           O+0
HETATM   46  C   UNK     0     -15.290   0.874   0.041  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.262   1.549   0.752  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.396   1.382   2.122  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.557   0.534   2.802  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.585  -0.142   2.098  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.445   0.021   0.721  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.420  -0.687  -0.028  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.649  -1.462   0.570  0.00  0.00           O+0
HETATM   54  H   UNK     0      12.581  -4.276  -1.334  0.00  0.00           H+0
HETATM   55  H   UNK     0      14.329  -3.860  -1.399  0.00  0.00           H+0
HETATM   56  H   UNK     0      13.285  -3.749  -2.890  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.976  -2.880  -1.753  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.105  -1.884  -0.295  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.140  -1.078  -1.908  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.970  -1.907  -1.268  0.00  0.00           H+0
HETATM   61  H   UNK     0      14.680   0.565  -1.457  0.00  0.00           H+0
HETATM   62  H   UNK     0      14.497   0.059   0.287  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.005   0.240  -0.030  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.290   0.837  -1.706  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.454   3.989  -1.166  0.00  0.00           H+0
HETATM   66  H   UNK     0      14.927   3.081  -0.667  0.00  0.00           H+0
HETATM   67  H   UNK     0      13.927   2.539  -2.132  0.00  0.00           H+0
HETATM   68  H   UNK     0      12.856   3.705   1.107  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.200   1.882   2.828  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.277   1.027   1.582  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.856   3.935   2.420  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.931   2.507   3.015  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.377   2.848  -0.994  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.289   4.273  -0.762  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.954   4.342  -0.069  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.743   2.900   0.064  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.678   2.810   2.334  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.155   2.084   3.067  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.513   0.431   2.791  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.791   0.113   1.511  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.639   0.347  -1.281  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.267   0.869  -0.891  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.855   2.082  -0.994  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.480   0.312   2.178  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.774   0.906  -0.802  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.809   1.351   0.604  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.655  -1.078   1.173  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.502  -1.541  -0.293  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.278   0.671  -2.212  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.665  -1.029  -2.571  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.923  -0.433  -2.757  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.449  -0.755  -1.042  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.633  -0.320   1.386  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.900  -1.175   1.760  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.775  -2.554   2.404  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.133  -3.324   0.874  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.469  -2.774  -1.361  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.645  -1.427  -1.102  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.131  -3.182  -0.914  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.893  -2.551   2.652  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.055  -3.370   1.470  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.658  -2.344   0.085  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.969  -1.338   2.945  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.705  -0.346   1.435  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.967  -2.814   0.920  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.898  -3.197   2.322  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.261  -2.059   2.570  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.503   0.641   0.629  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.108  -1.082   0.960  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.097   0.700   1.019  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.423   0.931  -1.255  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.357  -0.919  -1.423  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.209   1.949  -0.367  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.115   0.836   0.645  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.846   1.516  -0.929  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.088  -1.699  -2.269  0.00  0.00           H+0
HETATM  117  H   UNK     0     -12.382  -2.371  -1.971  0.00  0.00           H+0
HETATM  118  H   UNK     0     -12.380  -1.249  -3.324  0.00  0.00           H+0
HETATM  119  H   UNK     0     -14.678   1.216  -3.944  0.00  0.00           H+0
HETATM  120  H   UNK     0     -14.275  -0.517  -4.019  0.00  0.00           H+0
HETATM  121  H   UNK     0     -12.929   0.642  -3.925  0.00  0.00           H+0
HETATM  122  H   UNK     0     -16.909   2.209   0.200  0.00  0.00           H+0
HETATM  123  H   UNK     0     -17.172   1.936   2.620  0.00  0.00           H+0
HETATM  124  H   UNK     0     -15.668   0.406   3.891  0.00  0.00           H+0
HETATM  125  H   UNK     0     -13.903  -0.813   2.571  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   57   58   59                                             
CONECT    4    2    5   60                                                  
CONECT    5    4    6   61   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   65   66   67                                             
CONECT    9    7   10   68                                                  
CONECT   10    9   11   69   70                                             
CONECT   11   10   12   71   72                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   73   74   75                                             
CONECT   14   12   15   76                                                  
CONECT   15   14   16   77   78                                             
CONECT   16   15   17   79   80                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   81   82   83                                             
CONECT   19   17   20   84                                                  
CONECT   20   19   21   85   86                                             
CONECT   21   20   22   87   88                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   89   90   91                                             
CONECT   24   22   25   92                                                  
CONECT   25   24   26   93   94                                             
CONECT   26   25   27   95   96                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   97   98   99                                             
CONECT   29   27   30  100                                                  
CONECT   30   29   31  101  102                                             
CONECT   31   30   32  103  104                                             
CONECT   32   31   33   34                                                  
CONECT   33   32  105  106  107                                             
CONECT   34   32   35  108                                                  
CONECT   35   34   36  109  110                                             
CONECT   36   35   37  111  112                                             
CONECT   37   36   38   39                                                  
CONECT   38   37  113  114  115                                             
CONECT   39   37   40  116                                                  
CONECT   40   39   41  117  118                                             
CONECT   41   40   42   52                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  119  120  121                                             
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48  122                                                  
CONECT   48   47   49  123                                                  
CONECT   49   48   50  124                                                  
CONECT   50   49   51  125                                                  
CONECT   51   50   52   46                                                  
CONECT   52   51   53   41                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   18                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   26                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   28                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   36                                                            
CONECT  113   38                                                            
CONECT  114   38                                                            
CONECT  115   38                                                            
CONECT  116   39                                                            
CONECT  117   40                                                            
CONECT  118   40                                                            
CONECT  119   43                                                            
CONECT  120   43                                                            
CONECT  121   43                                                            
CONECT  122   47                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  252    0
END
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3D PDB for NP0004809 (MK-8)

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SMILES for NP0004809 (MK-8)
[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])C([H])([H])C(=C(/[H])C([H])([H])C1=C(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])\C([H])([H])[H])\C([H])([H])[H]
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INCHI for NP0004809 (MK-8)
InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22-,40-24-,41-26+,42-28-,43-30+,44-32+,45-36+
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC51H72O2
Average Mass717.1350 Da
Monoisotopic Mass716.55323 Da
IUPAC Name2-methyl-3-[(2E,6E,10E,14Z,18E,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]-1,4-dihydronaphthalene-1,4-dione
Traditional Name2-methyl-3-[(2E,6E,10E,14Z,18E,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3
InChI KeyLXKDFTDVRVLXFY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Enterobacter cloacaeLOTUS Database
MicrococcusNPAtlas
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassQuinone and hydroquinone lipids  
Direct ParentVitamin 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 FrameworkAromatic homopolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.93ALOGPS
logP15.12ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity240.72 m³·mol⁻¹ChemAxon
Polarizability93.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008437  
HMDB IDHMDB0254435  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1150  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1184  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mao Q, Liu J, Wiertzema JR, Chen D, Chen P, Baumler DJ, Ruan R, Chen C: Identification of Quinone Degradation as a Triggering Event for Intense Pulsed Light-Elicited Metabolic Changes in Escherichia coli by Metabolomic Fingerprinting. Metabolites. 2021 Feb 10;11(2). pii: metabo11020102. doi: 10.3390/metabo11020102. [PubMed:33578995  ]