Mrv1652304202021342D          

 59 58  0  0  1  0            999 V2000
   10.1961   -3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6250   -3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3394   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0539   -3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7683   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4828   -3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9117   -3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6262   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3406   -3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0551   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7695   -3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4839   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4839   -2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778   -4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4066   -4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8356   -4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   -4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4079   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1223   -4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8369   -5.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5513   -4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5513   -3.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3485   -4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   -5.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4263   -4.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3485   -3.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4650   -5.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6374   -6.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1426   -6.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0637   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7782   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4927   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2071   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9216   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6361   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3506   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7795   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4940   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2085   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9229   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9229   -7.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 16  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36 34  1  0  0  0  0
 33 37  1  6  0  0  0
 33 38  1  1  0  0  0
 29 36  1  0  0  0  0
 14 35  1  0  0  0  0
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 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 37  1  0  0  0  0
 58 59  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011713

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h24-25,49H,4-23,26-48H2,1-3H3/b25-24-/t49-/m0/s1

> <INCHI_KEY>
LJWLZNNKGFHCMA-AHTWSVOLSA-N

> <FORMULA>
C52H98O6

> <MOLECULAR_WEIGHT>
819.3309

> <EXACT_MASS>
818.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
109.6041388137063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.65

> <JCHEM_LOGP>
19.006794692666666

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
247.00790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011713

> <GENERIC_NAME>
TG(15:0/20:1(11Z)/14:0)[iso6]

$$$$