Showing metabocard for 8-methylmenaquinone-6 (MMDBc0055657)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:01:25 UTC
Update Date2022-08-12 20:09:27 UTC
Metabolite IDMMDBc0055657
Metabolite Identification
Common Name8-methylmenaquinone-6
Description8-methylmenaquinone-6, also known as 8-MMK-6, belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on 8-methylmenaquinone-6.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb599cee60>


  Mrv1652306172222012D          

 49 50  0  0  0  0            999 V2000
   12.1460   16.9125    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
    1.4289    0.0000    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
   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
    0.7145    2.0625    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
    0.7145    1.2375    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
   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
    1.4289    0.8250    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    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
    2.8579    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
    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
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
 29 28  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  2  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32  4  1  0  0  0  0
 32 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33  5  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  2  0  0  0  0
 34  6  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  2  0  0  0  0
 35  7  1  0  0  0  0
 35 25  1  0  0  0  0
 35 28  2  0  0  0  0
 36  8  1  0  0  0  0
 36 26  1  0  0  0  0
 37  9  1  0  0  0  0
 38 29  1  0  0  0  0
 38 37  2  0  0  0  0
 39 27  2  0  0  0  0
 40 36  2  0  0  0  0
 40 39  1  0  0  0  0
 41 37  1  0  0  0  0
 41 40  1  0  0  0  0
 42 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 41  2  0  0  0  0
 44 42  2  0  0  0  0
 45 18  1  0  0  0  0
 46 20  1  0  0  0  0
 47 22  1  0  0  0  0
 48 24  1  0  0  0  0
 49 28  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb599cee60>

Download
3D SDF for #<Metabolite:0x00007fdb599cee60>

  Mrv1652306172222012D          

 49 50  0  0  0  0            999 V2000
   12.1460   16.9125    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
    1.4289    0.0000    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
   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
    0.7145    2.0625    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
    0.7145    1.2375    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
   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
    1.4289    0.8250    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    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
    2.8579    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
    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
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
 29 28  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  2  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32  4  1  0  0  0  0
 32 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33  5  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  2  0  0  0  0
 34  6  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  2  0  0  0  0
 35  7  1  0  0  0  0
 35 25  1  0  0  0  0
 35 28  2  0  0  0  0
 36  8  1  0  0  0  0
 36 26  1  0  0  0  0
 37  9  1  0  0  0  0
 38 29  1  0  0  0  0
 38 37  2  0  0  0  0
 39 27  2  0  0  0  0
 40 36  2  0  0  0  0
 40 39  1  0  0  0  0
 41 37  1  0  0  0  0
 41 40  1  0  0  0  0
 42 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 41  2  0  0  0  0
 44 42  2  0  0  0  0
 45 18  1  0  0  0  0
 46 20  1  0  0  0  0
 47 22  1  0  0  0  0
 48 24  1  0  0  0  0
 49 28  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055657

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+

> <INCHI_KEY>
HAMLBJAJFRKXHQ-RCIYGOBDSA-N

> <FORMULA>
C42H58O2

> <MOLECULAR_WEIGHT>
594.924

> <EXACT_MASS>
594.443681108

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
75.86222782997464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3,5-dimethyl-1,4-dihydronaphthalene-1,4-dione

> <JCHEM_LOGP>
12.312557303666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.227669134185875

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
198.15320000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3,5-dimethylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb599cee60>
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PDB for #<Metabolite:0x00007fdb599cee60>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      22.673  31.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  29.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339  29.260   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  26.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673  30.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      17.338  25.410   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      14.670  20.790   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      12.003  16.170   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.336  11.550   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.668   6.930   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   37                                                            
CONECT   10   16   17                                                       
CONECT   11   18   19                                                       
CONECT   12   20   21                                                       
CONECT   13   22   23                                                       
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   10   30                                                       
CONECT   17   10   31                                                       
CONECT   18   11   31   45                                                  
CONECT   19   11   32                                                       
CONECT   20   12   32   46                                                  
CONECT   21   12   33                                                       
CONECT   22   13   33   47                                                  
CONECT   23   13   34                                                       
CONECT   24   14   34   48                                                  
CONECT   25   14   35                                                       
CONECT   26   15   36                                                       
CONECT   27   15   39                                                       
CONECT   28   29   35   49                                                  
CONECT   29   28   38                                                       
CONECT   30    1    2   16                                                  
CONECT   31    3   17   18                                                  
CONECT   32    4   19   20                                                  
CONECT   33    5   21   22                                                  
CONECT   34    6   23   24                                                  
CONECT   35    7   25   28                                                  
CONECT   36    8   26   40                                                  
CONECT   37    9   38   41                                                  
CONECT   38   29   37   42                                                  
CONECT   39   27   40   42                                                  
CONECT   40   36   39   41                                                  
CONECT   41   37   40   43                                                  
CONECT   42   38   39   44                                                  
CONECT   43   41                                                            
CONECT   44   42                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   24                                                            
CONECT   49   28                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

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3D PDB for #<Metabolite:0x00007fdb599cee60>
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SMILES for #<Metabolite:0x00007fdb599cee60>
[H]\C(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=C(C)C=CC=C2C1=O)=C(\C)CCC=C(C)C
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INCHI for #<Metabolite:0x00007fdb599cee60>
InChI=1S/C42H58O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+
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Synonyms
ValueSource
8-MMK-6ChEBI
Molecular FormulaC42H58O2
Average Mass594.924
Monoisotopic Mass594.443681108
IUPAC Name2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3,5-dimethyl-1,4-dihydronaphthalene-1,4-dione
Traditional Name2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3,5-dimethylnaphthalene-1,4-dione
CAS Registry NumberNot Available
SMILES
[H]\C(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=C(C)C=CC=C2C1=O)=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C42H58O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+
InChI KeyHAMLBJAJFRKXHQ-RCIYGOBDSA-N