Mrv0541 02241222322D          

 42 42  0  0  0  0            999 V2000
   12.8350   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2662   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2662    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9768   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2612   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8360   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
  4  6  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  2  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
  3  4  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  0  0  0  0
 13 14  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  2  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15  7  1  0  0  0  0
  8  9  2  0  0  0  0
  3  5  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
  9 11  1  0  0  0  0
 19 21  1  0  0  0  0
 20 12  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 36 38  1  0  0  0  0
 31 22  1  0  0  0  0
 36 42  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00701

> <DATABASE_NAME>
YMDB

> <SMILES>
COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

> <INCHI_KEY>
YPBJTTYNKXYYKL-HGJBZHBGSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.8488

> <EXACT_MASS>
576.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.21519310975569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <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]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
10.404443801666666

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.311634572670004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.092751037914863

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
186.64360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-04 g/l

> <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]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00701

> <GENERIC_NAME>
2-hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone

> <SYNONYMS>
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

$$$$