Mrv0541 02231220522D          

 40 40  0  0  0  0            999 V2000
   12.5675  -19.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675  -18.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -19.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834  -10.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834   -9.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545  -13.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545  -12.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5690  -11.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124   -8.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9979   -8.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1400  -13.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124   -7.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5690  -12.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9979   -9.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -14.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1400  -14.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4269   -6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4269   -7.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1414   -5.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -16.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545  -10.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834   -8.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -13.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1414   -5.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -16.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -17.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124   -5.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   -4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -18.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   -3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820  -18.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -18.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820  -19.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5704   -3.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1414   -3.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -19.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -19.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675  -20.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 40  1  0  0  0  0
  2 33  2  0  0  0  0
  3 38  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024098

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=O)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/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+

> <INCHI_KEY>
SCPRZSDIZDIQOW-FRICUITQSA-N

> <FORMULA>
C37H54O3

> <MOLECULAR_WEIGHT>
546.8229

> <EXACT_MASS>
546.407295594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
69.03625491842524

> <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]-6-methoxycyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
10.527550993666667

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.941427837132697

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
180.31910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-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]-6-methoxycyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024098

> <GENERIC_NAME>
2-Hexaprenyl-6-methoxy-1,4-benzoquinone

$$$$