CE(22:4(7Z,10Z,13Z,16Z))
  Mrv1652304062012582D          

 51 54  0  0  1  0            999 V2000
   14.6499   -8.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -5.6176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -6.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -6.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702   -6.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8797   -5.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -5.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9195   -6.8607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8797   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702   -5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3612   -6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3980   -7.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1360   -4.5821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -4.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9128   -7.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548   -6.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6570   -8.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259   -6.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1411   -8.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3728   -6.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9433   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3659   -7.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5851   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1996   -3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0069   -3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2631   -2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7122   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0703   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9370   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9370   -6.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2229   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5088   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7947   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6523   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22  1  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109590

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,17-18,20-21,30,39-40,42-46H,7-10,13,16,19,22-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

> <INCHI_KEY>
ITGTXSFLBABXQA-IRNBNDQXSA-N

> <FORMULA>
C49H80O2

> <MOLECULAR_WEIGHT>
701.177

> <EXACT_MASS>
700.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.64847113880195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
10.47

> <JCHEM_LOGP>
15.253668296333336

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04219856267654

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
226.28029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109590

> <GENERIC_NAME>
CE(22:4(7Z,10Z,13Z,16Z))

$$$$