Mrv1652304052010292D          

 69 68  0  0  1  0            999 V2000
   27.3976  -13.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1829    6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6826    6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0213  -12.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0590    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8654  -11.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184    5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2149    5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4890  -11.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5912    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3331  -10.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0539    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7471    4.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9567  -10.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8334    4.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1235    3.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8008   -9.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9893    3.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2794    2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0213   -8.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7689    3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6558    2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8654   -8.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0858   -7.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7043    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4622   -8.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8603    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6181   -9.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6398    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9944   -9.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7957    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8117    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2149   -9.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5753   -0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1880    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0590   -8.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7312   -0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3440    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2794   -8.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5107   -1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7203   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1235   -7.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6666   -1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8762   -1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3440   -7.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4462   -2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2526   -1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1880   -6.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6021   -3.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9408   -3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4730   -5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3171   -4.3715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4085   -2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4085   -6.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3817   -3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1880   -2.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7849   -6.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0053   -2.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7849   -3.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2526   -5.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5376   -4.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7363  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4245   -8.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4890   -7.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9299   -7.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0967   -4.6416    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
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 55 69  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0097915

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C58H108O6/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/h16,19,25,27,55H,4-15,17-18,20-24,26,28-54H2,1-3H3/b19-16-,27-25-/t55-/m0/s1

> <INCHI_KEY>
IQBKCEKLAHDILC-ZBSMQTIBSA-N

> <FORMULA>
C58H108O6

> <MOLECULAR_WEIGHT>
901.496

> <EXACT_MASS>
900.814591198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
120.10953095999953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(icosanoyloxy)-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
21.312285025999998

> <ALOGPS_LOGS>
-8.05

> <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>
275.7305

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(icosanoyloxy)-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0097915

> <GENERIC_NAME>
TG(15:0/20:0/20:2n6)

$$$$