NP-MRD: Showing NP-Card for Plastochromanol 8 (NP0336548)

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Record Information

Version

2.0

Created at

2024-09-11 06:48:40 UTC

Updated at

2024-09-11 06:48:41 UTC

NP-MRD ID

NP0336548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Plastochromanol 8

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262309202D          

 55 56  0  0  0  0            999 V2000
   18.3845  -11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2899  -12.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6044  -11.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9188  -10.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333   -9.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478   -8.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -6.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2293  -10.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5438   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582   -8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727   -7.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -6.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0418  -10.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6990  -10.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3562   -9.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0135   -9.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707   -8.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3279   -8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852   -7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6424   -7.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -6.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569   -6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -2.5015    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
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5721  -11.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8865  -10.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2010   -9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155   -8.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299   -7.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -6.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -5.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -3.1335    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 37 20  1  0  0  0  0
 38 36  1  0  0  0  0
 40  1  1  0  0  0  0
 40  2  1  0  0  0  0
 40 21  2  0  0  0  0
 41  3  1  0  0  0  0
 41 22  1  0  0  0  0
 41 23  2  0  0  0  0
 42  4  1  0  0  0  0
 42 24  1  0  0  0  0
 42 25  2  0  0  0  0
 43  5  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  2  0  0  0  0
 44  6  1  0  0  0  0
 44 28  1  0  0  0  0
 44 29  2  0  0  0  0
 45  7  1  0  0  0  0
 45 30  1  0  0  0  0
 45 31  2  0  0  0  0
 46  8  1  0  0  0  0
 46 32  1  0  0  0  0
 46 33  2  0  0  0  0
 47  9  1  0  0  0  0
 47 34  1  0  0  0  0
 47 35  2  0  0  0  0
 48 10  1  0  0  0  0
 49 11  1  0  0  0  0
 49 48  2  0  0  0  0
 50 36  1  0  0  0  0
 50 39  1  0  0  0  0
 51 39  2  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 52 50  2  0  0  0  0
 53 12  1  0  0  0  0
 53 37  1  0  0  0  0
 53 38  1  0  0  0  0
 54 51  1  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
M  END


  Mrv2104 05262309202D          

 55 56  0  0  0  0            999 V2000
   18.3845  -11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2899  -12.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6044  -11.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9188  -10.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333   -9.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478   -8.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -6.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2293  -10.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5438   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582   -8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727   -7.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -6.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0418  -10.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6990  -10.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3562   -9.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0135   -9.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707   -8.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3279   -8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852   -7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6424   -7.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -6.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569   -6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -2.5015    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
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5721  -11.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8865  -10.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2010   -9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155   -8.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299   -7.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -6.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -5.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -3.1335    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
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 44  6  1  0  0  0  0
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 46  8  1  0  0  0  0
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 48 10  1  0  0  0  0
 49 11  1  0  0  0  0
 49 48  2  0  0  0  0
 50 36  1  0  0  0  0
 50 39  1  0  0  0  0
 51 39  2  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 52 50  2  0  0  0  0
 53 12  1  0  0  0  0
 53 37  1  0  0  0  0
 53 38  1  0  0  0  0
 54 51  1  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CCC1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33-,47-35-

> <INCHI_KEY>
PTMZTTPJFDLIOR-HUZRKMAINA-N

> <FORMULA>
C53H82O2

> <MOLECULAR_WEIGHT>
751.237

> <EXACT_MASS>
750.63148188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.16270663580633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7,8-trimethyl-2-[(3Z,7Z,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <JCHEM_LOGP>
17.07612880166667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.47042231417464

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852470626655554

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
251.8959

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,7,8-trimethyl-2-[(3Z,7Z,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl]-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      34.318 -20.871   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.274 -22.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.262 -20.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.248 -18.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.235 -17.111   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.223 -15.287   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.209 -13.462   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.197 -11.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.820  -5.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.295 -20.226   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.282 -18.401   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.269 -16.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.256 -14.752   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.243 -12.927   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.230 -11.103   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.260  -7.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.797  -4.937   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.811 -19.958   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.305 -19.046   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.798 -18.134   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.292 -17.221   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.785 -16.309   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.279 -15.397   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.772 -14.485   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.266 -13.572   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.759 -12.660   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.253 -11.748   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.746 -10.835   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.240  -9.923   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.733  -9.011   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.777  -7.296   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.314  -4.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.801 -21.138   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.788 -19.313   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.775 -17.489   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.762 -15.664   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.749 -13.840   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.736 -12.015   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.723 -10.191   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.303  -5.849   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2   40                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   45                                                            
CONECT    8   46                                                            
CONECT    9   47                                                            
CONECT   10   48                                                            
CONECT   11   49                                                            
CONECT   12   53                                                            
CONECT   13   21   22                                                       
CONECT   14   23   24                                                       
CONECT   15   25   26                                                       
CONECT   16   27   28                                                       
CONECT   17   29   30                                                       
CONECT   18   31   32                                                       
CONECT   19   33   34                                                       
CONECT   20   35   37                                                       
CONECT   21   13   40                                                       
CONECT   22   13   41                                                       
CONECT   23   14   41                                                       
CONECT   24   14   42                                                       
CONECT   25   15   42                                                       
CONECT   26   15   43                                                       
CONECT   27   16   43                                                       
CONECT   28   16   44                                                       
CONECT   29   17   44                                                       
CONECT   30   17   45                                                       
CONECT   31   18   45                                                       
CONECT   32   18   46                                                       
CONECT   33   19   46                                                       
CONECT   34   19   47                                                       
CONECT   35   20   47                                                       
CONECT   36   38   50                                                       
CONECT   37   20   53                                                       
CONECT   38   36   53                                                       
CONECT   39   50   51                                                       
CONECT   40    1    2   21                                                  
CONECT   41    3   22   23                                                  
CONECT   42    4   24   25                                                  
CONECT   43    5   26   27                                                  
CONECT   44    6   28   29                                                  
CONECT   45    7   30   31                                                  
CONECT   46    8   32   33                                                  
CONECT   47    9   34   35                                                  
CONECT   48   10   49   51                                                  
CONECT   49   11   48   52                                                  
CONECT   50   36   39   52                                                  
CONECT   51   39   48   54                                                  
CONECT   52   49   50   55                                                  
CONECT   53   12   37   38   55                                             
CONECT   54   51                                                            
CONECT   55   52   53                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₈₂O₂

Average Mass

751.2370 Da

Monoisotopic Mass

750.63148 Da

IUPAC Name

2,7,8-trimethyl-2-[(3Z,7Z,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

Traditional Name

2,7,8-trimethyl-2-[(3Z,7Z,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl]-3,4-dihydro-1-benzopyran-6-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CCC1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2

InChI Identifier

InChI=1/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33-,47-35-

InChI Key

PTMZTTPJFDLIOR-HUZRKMAINA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	17.08	ChemAxon
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	251.9 m³·mol⁻¹	ChemAxon
Polarizability	97.16 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

Not Available

References

General References

Not Available

Showing NP-Card for Plastochromanol 8 (NP0336548)

MOL for NP0336548 (Plastochromanol 8)

3D MOL for NP0336548 (Plastochromanol 8)

3D SDF for NP0336548 (Plastochromanol 8)

3D-SDF for NP0336548 (Plastochromanol 8)

PDB for NP0336548 (Plastochromanol 8)

3D PDB for NP0336548 (Plastochromanol 8)

SMILES for NP0336548 (Plastochromanol 8)

INCHI for NP0336548 (Plastochromanol 8)

Structure for NP0336548 (Plastochromanol 8)

3D Structure for NP0336548 (Plastochromanol 8)