Mrv0541 08141218062D          

 59 59  0  0  0  0            999 V2000
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    0.7145    3.7125    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
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    1.4289    3.3000    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
    0.7145    1.2375    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
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
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 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
 34 33  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
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 36  3  1  0  0  0  0
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 36 21  2  0  0  0  0
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 37 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38  5  1  0  0  0  0
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 38 25  2  0  0  0  0
 39  6  1  0  0  0  0
 39 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40  7  1  0  0  0  0
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 40 29  2  0  0  0  0
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 41 30  1  0  0  0  0
 41 31  2  0  0  0  0
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 42 32  1  0  0  0  0
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 44 34  1  0  0  0  0
 44 43  2  0  0  0  0
 45 43  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 45  1  0  0  0  0
 50 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 11  1  0  0  0  0
 52 48  1  0  0  0  0
 53 21  1  0  0  0  0
 54 23  1  0  0  0  0
 55 25  1  0  0  0  0
 56 27  1  0  0  0  0
 57 29  1  0  0  0  0
 58 31  1  0  0  0  0
 59 33  1  0  0  0  0
M  CHG  1  51  -1
M  END
> <DATABASE_ID>
M2MDB001565

> <DATABASE_NAME>
M2MDB

> <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)C([O-])=C(OC)C1O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,45-46,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/p-1/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+

> <INCHI_KEY>
PQRHUHISITYRPH-WDXILIIOSA-M

> <FORMULA>
C48H75O4

> <MOLECULAR_WEIGHT>
716.1067

> <EXACT_MASS>
715.566535888

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.38962272657835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dihydroxy-2-methoxy-5-methyl-4-[(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]cyclohexa-1,4-dien-1-olate

> <ALOGPS_LOGP>
8.50

> <JCHEM_LOGP>
11.884763132333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.566679679825373

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.256187379166511

> <JCHEM_PKA_STRONGEST_BASIC>
-3.575043944656824

> <JCHEM_POLAR_SURFACE_AREA>
72.75

> <JCHEM_REFRACTIVITY>
246.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dihydroxy-2-methoxy-5-methyl-4-[(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]cyclohexa-1,4-dien-1-olate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21156

> <GENERIC_NAME>
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol

$$$$