Mrv1652304202020582D          

 60 59  0  0  1  0            999 V2000
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   25.7902  -10.4281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8290   -9.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7513   -8.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8678  -10.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0402  -11.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5455  -11.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072  -10.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217  -10.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361  -10.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1506  -10.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8651  -10.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7230  -10.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7244  -10.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4388  -10.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1533  -10.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1533   -9.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0375  -11.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4664  -11.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1809  -11.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3243  -11.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6112  -11.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3257  -11.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3257  -12.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907   -8.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052   -8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3196   -8.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0341   -8.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7486   -8.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4631   -8.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8920   -8.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3210   -8.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7499   -8.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0368   -8.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0368   -7.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
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  2  7  1  1  0  0  0
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 10  9  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
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  5 25  1  0  0  0  0
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 60 59  2  0  0  0  0
  4 59  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010448

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3/b26-24-,27-25-

> <INCHI_KEY>
DDNSMJIEBXEPOS-DSOYXUETSA-N

> <FORMULA>
C53H98O6

> <MOLECULAR_WEIGHT>
831.3416

> <EXACT_MASS>
830.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
109.43051619838229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.089441701000002

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366707

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
252.72550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010448

> <GENERIC_NAME>
TG(18:1(9Z)/14:0/18:1(9Z))[iso3]

$$$$