Showing metabocard for Thermoplasmaquinone-7 (MMDBc0015352)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:11:42 UTC
Update Date2022-08-31 06:39:12 UTC
Metabolite IDMMDBc0015352
Metabolite Identification
Common NameThermoplasmaquinone-7
Descriptionthermoplasmaquinone-7, also known as TPQ-7 CPD, belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. thermoplasmaquinone-7 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf058aa68>


  Mrv1652305152108112D          

 55 56  0  0  0  0            999 V2000
   13.5749   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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
    0.7145    2.0625    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
    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
   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
    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
   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
 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  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 31 17  1  0  0  0  0
 33 32  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 18  2  0  0  0  0
 35  3  1  0  0  0  0
 35 19  1  0  0  0  0
 35 20  2  0  0  0  0
 36  4  1  0  0  0  0
 36 21  1  0  0  0  0
 36 22  2  0  0  0  0
 37  5  1  0  0  0  0
 37 23  1  0  0  0  0
 37 24  2  0  0  0  0
 38  6  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  2  0  0  0  0
 39  7  1  0  0  0  0
 39 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40  8  1  0  0  0  0
 40 29  1  0  0  0  0
 40 32  2  0  0  0  0
 41  9  1  0  0  0  0
 41 30  1  0  0  0  0
 42 10  1  0  0  0  0
 43 33  1  0  0  0  0
 43 42  2  0  0  0  0
 44 31  2  0  0  0  0
 45 41  2  0  0  0  0
 45 44  1  0  0  0  0
 46 42  1  0  0  0  0
 46 45  1  0  0  0  0
 47 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 46  2  0  0  0  0
 49 47  2  0  0  0  0
 50 20  1  0  0  0  0
 51 22  1  0  0  0  0
 52 24  1  0  0  0  0
 53 26  1  0  0  0  0
 54 28  1  0  0  0  0
 55 32  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecf058aa68>

Download
3D SDF for #<Metabolite:0x00007fecf058aa68>

  Mrv1652305152108112D          

 55 56  0  0  0  0            999 V2000
   13.5749   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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
    0.7145    2.0625    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
    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
   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
    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
   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
 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  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 31 17  1  0  0  0  0
 33 32  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 18  2  0  0  0  0
 35  3  1  0  0  0  0
 35 19  1  0  0  0  0
 35 20  2  0  0  0  0
 36  4  1  0  0  0  0
 36 21  1  0  0  0  0
 36 22  2  0  0  0  0
 37  5  1  0  0  0  0
 37 23  1  0  0  0  0
 37 24  2  0  0  0  0
 38  6  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  2  0  0  0  0
 39  7  1  0  0  0  0
 39 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40  8  1  0  0  0  0
 40 29  1  0  0  0  0
 40 32  2  0  0  0  0
 41  9  1  0  0  0  0
 41 30  1  0  0  0  0
 42 10  1  0  0  0  0
 43 33  1  0  0  0  0
 43 42  2  0  0  0  0
 44 31  2  0  0  0  0
 45 41  2  0  0  0  0
 45 44  1  0  0  0  0
 46 42  1  0  0  0  0
 46 45  1  0  0  0  0
 47 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 46  2  0  0  0  0
 49 47  2  0  0  0  0
 50 20  1  0  0  0  0
 51 22  1  0  0  0  0
 52 24  1  0  0  0  0
 53 26  1  0  0  0  0
 54 28  1  0  0  0  0
 55 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015352

> <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])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/C47H66O2/c1-34(2)18-11-19-35(3)20-12-21-36(4)22-13-23-37(5)24-14-25-38(6)26-15-27-39(7)28-16-29-40(8)32-33-43-42(10)46(48)45-41(9)30-17-31-44(45)47(43)49/h17-18,20,22,24,26,28,30-32H,11-16,19,21,23,25,27,29,33H2,1-10H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+

> <INCHI_KEY>
PSTBTGWGIRVMGP-LJWNYQGCSA-N

> <FORMULA>
C47H66O2

> <MOLECULAR_WEIGHT>
663.043

> <EXACT_MASS>
662.506281365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
85.32021329177151

> <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]-3,5-dimethyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
9.60

> <JCHEM_LOGP>
13.972271578666666

> <ALOGPS_LOGS>
-6.56

> <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>
221.9558

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 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]-3,5-dimethylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecf058aa68>
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PDB for #<Metabolite:0x00007fecf058aa68>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      25.340  36.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674  33.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006  32.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  33.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673  31.570   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339  29.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005  26.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.340  34.650   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673  30.030   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   50  H   UNK     0      20.005  30.030   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      17.338  25.410   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      14.670  20.790   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.003  16.170   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.336  11.550   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.668   6.930   0.000  0.00  0.00           H+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   42                                                            
CONECT   11   18   19                                                       
CONECT   12   20   21                                                       
CONECT   13   22   23                                                       
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   28   29                                                       
CONECT   17   30   31                                                       
CONECT   18   11   34                                                       
CONECT   19   11   35                                                       
CONECT   20   12   35   50                                                  
CONECT   21   12   36                                                       
CONECT   22   13   36   51                                                  
CONECT   23   13   37                                                       
CONECT   24   14   37   52                                                  
CONECT   25   14   38                                                       
CONECT   26   15   38   53                                                  
CONECT   27   15   39                                                       
CONECT   28   16   39   54                                                  
CONECT   29   16   40                                                       
CONECT   30   17   41                                                       
CONECT   31   17   44                                                       
CONECT   32   33   40   55                                                  
CONECT   33   32   43                                                       
CONECT   34    1    2   18                                                  
CONECT   35    3   19   20                                                  
CONECT   36    4   21   22                                                  
CONECT   37    5   23   24                                                  
CONECT   38    6   25   26                                                  
CONECT   39    7   27   28                                                  
CONECT   40    8   29   32                                                  
CONECT   41    9   30   45                                                  
CONECT   42   10   43   46                                                  
CONECT   43   33   42   47                                                  
CONECT   44   31   45   47                                                  
CONECT   45   41   44   46                                                  
CONECT   46   42   45   48                                                  
CONECT   47   43   44   49                                                  
CONECT   48   46                                                            
CONECT   49   47                                                            
CONECT   50   20                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
CONECT   55   32                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

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3D PDB for #<Metabolite:0x00007fecf058aa68>
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SMILES for #<Metabolite:0x00007fecf058aa68>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C2=C(C)C=CC=C2C1=O)=C(\C)CCC=C(C)C
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INCHI for #<Metabolite:0x00007fecf058aa68>
InChI=1S/C47H66O2/c1-34(2)18-11-19-35(3)20-12-21-36(4)22-13-23-37(5)24-14-25-38(6)26-15-27-39(7)28-16-29-40(8)32-33-43-42(10)46(48)45-41(9)30-17-31-44(45)47(43)49/h17-18,20,22,24,26,28,30-32H,11-16,19,21,23,25,27,29,33H2,1-10H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+
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Synonyms
ValueSource
ThermoplasmaquinoneMeSH
TPQ-7 CPDMeSH
Molecular FormulaC47H66O2
Average Mass663.043
Monoisotopic Mass662.506281365
IUPAC Name2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-3,5-dimethyl-1,4-dihydronaphthalene-1,4-dione
Traditional Name2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-3,5-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])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/C47H66O2/c1-34(2)18-11-19-35(3)20-12-21-36(4)22-13-23-37(5)24-14-25-38(6)26-15-27-39(7)28-16-29-40(8)32-33-43-42(10)46(48)45-41(9)30-17-31-44(45)47(43)49/h17-18,20,22,24,26,28,30-32H,11-16,19,21,23,25,27,29,33H2,1-10H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+
InChI KeyPSTBTGWGIRVMGP-LJWNYQGCSA-N