Mrv1652304052009132D          

 59 58  0  0  1  0            999 V2000
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   24.6279  -18.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9684  -14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5502  -12.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7700   -6.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9108   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3410  -11.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5059   -7.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9563  -11.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0663   -8.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1199   -8.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1319  -11.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9778   -8.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7472  -10.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8571   -7.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2324  -13.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1534   -8.9195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
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  9  6  1  0  0  0  0
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 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 25 24  1  0  0  0  0
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 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
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 57 19  1  0  0  0  0
 58 22  1  0  0  0  0
 47 59  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0097243

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H94O6/c1-4-7-10-13-16-19-22-24-25-26-29-32-35-38-41-44-50(53)56-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h19,22,47H,4-18,20-21,23-46H2,1-3H3/b22-19-/t47-/m0/s1

> <INCHI_KEY>
PXGDUMOVQBONPM-KWLHUJJFSA-N

> <FORMULA>
C50H94O6

> <MOLECULAR_WEIGHT>
791.296

> <EXACT_MASS>
790.705040747

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
105.63258778767224

> <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)-octadec-11-enoate

> <ALOGPS_LOGP>
10.58

> <JCHEM_LOGP>
18.117657362666666

> <ALOGPS_LOGS>
-7.84

> <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>
237.80590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0097243

> <GENERIC_NAME>
TG(14:0/18:1(11Z)/15:0)

$$$$