NP-MRD: Showing NP-Card for menaquinone-8 (NP0293232)

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Record Information

Version

2.0

Created at

2022-09-10 01:08:21 UTC

Updated at

2022-09-10 01:08:22 UTC

NP-MRD ID

NP0293232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

menaquinone-8

Description

Menaquinone-8, also known as MK 8 or vitamin K2(40), 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 an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 08091208242D          

 60 61  0  0  0  0            999 V2000
   15.0039   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   20.6250    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
   14.2894   19.8000    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
   14.2894   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   19.3875    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
   15.0039   21.0375    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
   12.1460   18.5625    0.0000 H   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
 12 11  2  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 18  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 19  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 37 36  1  0  0  0  0
 38  1  1  0  0  0  0
 38  2  1  0  0  0  0
 38 20  2  0  0  0  0
 39  3  1  0  0  0  0
 39 21  1  0  0  0  0
 39 22  2  0  0  0  0
 40  4  1  0  0  0  0
 40 23  1  0  0  0  0
 40 24  2  0  0  0  0
 41  5  1  0  0  0  0
 41 25  1  0  0  0  0
 41 26  2  0  0  0  0
 42  6  1  0  0  0  0
 42 27  1  0  0  0  0
 42 28  2  0  0  0  0
 43  7  1  0  0  0  0
 43 29  1  0  0  0  0
 43 30  2  0  0  0  0
 44  8  1  0  0  0  0
 44 31  1  0  0  0  0
 44 32  2  0  0  0  0
 45  9  1  0  0  0  0
 45 33  1  0  0  0  0
 45 36  2  0  0  0  0
 46 10  1  0  0  0  0
 47 37  1  0  0  0  0
 47 46  2  0  0  0  0
 48 34  2  0  0  0  0
 49 35  2  0  0  0  0
 49 48  1  0  0  0  0
 50 46  1  0  0  0  0
 50 48  1  0  0  0  0
 51 47  1  0  0  0  0
 51 49  1  0  0  0  0
 52 50  2  0  0  0  0
 53 51  2  0  0  0  0
 54 22  1  0  0  0  0
 55 24  1  0  0  0  0
 56 26  1  0  0  0  0
 57 28  1  0  0  0  0
 58 30  1  0  0  0  0
 59 32  1  0  0  0  0
 60 36  1  0  0  0  0
M  END

     RDKit          3D

125126  0  0  0  0  0  0  0  0999 V2000
   15.8844   -0.6006    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3479   -1.3418    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2841   -1.7747    3.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0237   -1.5493    2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1525   -1.0700    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1556   -0.0948    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2525    0.4749    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8345    1.2547   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039    0.3717    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885    0.9850    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2366    0.1385   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -0.6254   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -1.6801    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -0.3554   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -1.0749    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -1.8186   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9619   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -1.6046   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    0.3491   -1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    1.1826   -2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    2.2170   -2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    1.8756   -1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    3.0774   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.6701   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.4820   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.2089   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -0.4133   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -1.0846   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.0377    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -0.2633    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0670    2.3416    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    3.2500   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2447    2.6068   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5782    2.2419   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4907    3.2779   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0459    0.9959   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3608    0.5639   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3469   -0.5258    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8393   -0.3775    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4258    0.8968    1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8174   -1.5135    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2960   -1.3668    3.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2660   -2.8024    2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2777   -3.8383    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7535   -5.0657    2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2372   -5.2273    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7440   -2.9592    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9163   -2.5133    4.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6309   -2.0815    3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7507   -0.6431    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6207   -1.9851    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7226    0.7246    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6252   -0.6509    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9621    1.2730    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6286    0.7306   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5311    2.3010   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961   -0.1769    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002    1.6383   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982    1.7459    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542   -0.5793   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184    0.8262   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -1.9723    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -1.3732    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -2.6044    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    0.4094   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -1.7365    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2102   -1.2387   -4.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0599    3.3822   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    3.8977   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -0.1882   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.2503    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    1.3877    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.2260   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    0.2969   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.4743   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774   -0.3796   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.9748   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    0.4352    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -0.9366    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164   -0.8128    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 08091208242D          

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M  END
> <DATABASE_ID>
NP0293232

> <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])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/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-WQWYCSGDSA-N

> <FORMULA>
C51H72O2

> <MOLECULAR_WEIGHT>
717.1162

> <EXACT_MASS>
716.553231548

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
92.68959528489157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-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>
240.7172

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menaquinone-8

> <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
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HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
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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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   38                                                            
CONECT    2   38                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   42                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   46                                                            
CONECT   11   12   34                                                       
CONECT   12   11   35                                                       
CONECT   13   20   21                                                       
CONECT   14   22   23                                                       
CONECT   15   24   25                                                       
CONECT   16   26   27                                                       
CONECT   17   28   29                                                       
CONECT   18   30   31                                                       
CONECT   19   32   33                                                       
CONECT   20   13   38                                                       
CONECT   21   13   39                                                       
CONECT   22   14   39   54                                                  
CONECT   23   14   40                                                       
CONECT   24   15   40   55                                                  
CONECT   25   15   41                                                       
CONECT   26   16   41   56                                                  
CONECT   27   16   42                                                       
CONECT   28   17   42   57                                                  
CONECT   29   17   43                                                       
CONECT   30   18   43   58                                                  
CONECT   31   18   44                                                       
CONECT   32   19   44   59                                                  
CONECT   33   19   45                                                       
CONECT   34   11   48                                                       
CONECT   35   12   49                                                       
CONECT   36   37   45   60                                                  
CONECT   37   36   47                                                       
CONECT   38    1    2   20                                                  
CONECT   39    3   21   22                                                  
CONECT   40    4   23   24                                                  
CONECT   41    5   25   26                                                  
CONECT   42    6   27   28                                                  
CONECT   43    7   29   30                                                  
CONECT   44    8   31   32                                                  
CONECT   45    9   33   36                                                  
CONECT   46   10   47   50                                                  
CONECT   47   37   46   51                                                  
CONECT   48   34   49   50                                                  
CONECT   49   35   48   51                                                  
CONECT   50   46   48   52                                                  
CONECT   51   47   49   53                                                  
CONECT   52   50                                                            
CONECT   53   51                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   30                                                            
CONECT   59   32                                                            
CONECT   60   36                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

View in JSmol

Synonyms

Value	Source
(all-e)-2-Methyl-3-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-1,4-naphthalenedione	ChEBI
Menaquinone 8	ChEBI
Menaquinone MK8	ChEBI
MK 8	ChEBI
Vitamin K2(40)	ChEBI
Vitamin MK 8	ChEBI

Chemical Formula

C₅₁H₇₂O₂

Average Mass

717.1162 Da

Monoisotopic Mass

716.55323 Da

IUPAC Name

2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-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 Name

menaquinone-8

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])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/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-WQWYCSGDSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin K compounds

Alternative Parents

Substituents

Polyterpenoid
Menaquinone
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

menaquinone (CHEBI:44027 )

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	9.93	ALOGPS
logP	15.12	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	240.72 m³·mol⁻¹	ChemAxon
Polarizability	92.69 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

Not Available

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-9728

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5376507

PDB ID

Not Available

ChEBI ID

44027

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for menaquinone-8 (NP0293232)

MOL for NP0293232 (menaquinone-8)

3D MOL for NP0293232 (menaquinone-8)

3D SDF for NP0293232 (menaquinone-8)

3D-SDF for NP0293232 (menaquinone-8)

PDB for NP0293232 (menaquinone-8)

3D PDB for NP0293232 (menaquinone-8)

SMILES for NP0293232 (menaquinone-8)

INCHI for NP0293232 (menaquinone-8)

Structure for NP0293232 (menaquinone-8)

3D Structure for NP0293232 (menaquinone-8)