Mrv1652304052010492D          

 71 70  0  0  1  0            999 V2000
   10.2020   -5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4704  -19.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8576   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8467  -20.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2340   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0672  -20.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3899   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2934   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4435  -20.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7662   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0730   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6640  -20.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9221   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2289   -8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0404  -21.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2985   -9.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0084   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2608  -20.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4544   -9.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1643   -9.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1049  -19.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8308  -10.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9439   -9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7285  -19.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0998  -10.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5726  -18.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8793  -10.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7931  -18.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0353  -11.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6372  -17.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8148  -11.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8576  -17.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9867  -11.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9707  -12.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2340  -17.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3630  -11.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7503  -12.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4544  -17.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5190  -12.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9062  -13.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8308  -18.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8953  -13.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6857  -13.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9867  -18.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0512  -13.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8416  -14.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3630  -19.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4276  -14.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6212  -15.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5835  -19.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1158  -16.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7126  -16.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4921  -17.2320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5835  -15.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7771  -15.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4276  -18.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3630  -15.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1535  -16.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0512  -17.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9599  -15.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5567  -16.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6480  -18.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5081  -19.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1963  -18.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2608  -16.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7017  -16.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2985  -16.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2071  -18.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3362  -16.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
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 25 22  1  0  0  0  0
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 28 26  2  0  0  0  0
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 55 71  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0098086

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=O)O[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h26,28,32,34,40,43,55H,4-25,27,29-31,33,35-39,41-42,44-54H2,1-3H3/b28-26-,34-32-,43-40-/t55-/m0/s1

> <INCHI_KEY>
IHOAMWFZSKNMBJ-YBNKKXLHSA-N

> <FORMULA>
C58H106O6

> <MOLECULAR_WEIGHT>
899.48

> <EXACT_MASS>
898.798941133

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
120.65865632885694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(icosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (8Z,11Z)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
10.88

> <JCHEM_LOGP>
20.95036336933333

> <ALOGPS_LOGS>
-8.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565906416373746

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
276.8471

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(icosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (8Z,11Z)-icosa-5,8,11-trienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0098086

> <GENERIC_NAME>
TG(15:0/20:3(5Z,8Z,11Z)/20:0)

$$$$