Mrv1652304052009102D          

 66 65  0  0  1  0            999 V2000
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  -11.0270    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6914    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5980    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4059    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4059    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5493    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4533    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4059    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6914    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9769    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7388    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4046    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8348    5.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4046    6.8427    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
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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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 65 27  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0097212

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h15-16,18-19,23-24,26-27,48H,4-14,17,20-22,25,28-47H2,1-3H3/b18-15-,19-16-,24-23-,27-26-/t48-/m0/s1

> <INCHI_KEY>
GRAMQDDTGXQCSO-VUGMVDGJSA-N

> <FORMULA>
C51H90O6

> <MOLECULAR_WEIGHT>
799.275

> <EXACT_MASS>
798.673740618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.64459896614962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (8Z,14Z)-icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
10.58

> <JCHEM_LOGP>
17.47646105766667

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985382542

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
245.75670000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (8Z,14Z)-icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0097212

> <GENERIC_NAME>
TG(14:0/14:1(9Z)/20:3n6)

$$$$