Mrv0541 05061312152D          

 38 39  0  0  0  0            999 V2000
  -17.2310    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5165    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8021    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0876    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3731    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6586    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9442    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2297    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5152    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8008    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0863    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6573    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    5.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    7.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7995    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    7.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    3.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    9.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 31  2  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
 32 30  2  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  2  0  0  0  0
 37 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 33  1  0  0  0  0
 38 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034065

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCC\C=C\CCC1OC1CCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33-34(38-33)29-26-23-20-17-16-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19+

> <INCHI_KEY>
INAWEXWDPOFSPN-ZBJSNUHESA-N

> <FORMULA>
C35H62O3

> <MOLECULAR_WEIGHT>
530.865

> <EXACT_MASS>
530.46989585

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
71.84331477748044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-(10-{3-[(3E)-octadec-3-en-1-yl]oxiran-2-yl}decyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.50

> <JCHEM_LOGP>
12.579392169333335

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2017282866762695

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
164.0898

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-(10-{3-[(3E)-octadec-3-en-1-yl]oxiran-2-yl}decyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epomuricenin B

> <CAS>
152340-40-4

$$$$