1-pentadecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol TG(15:0/14:1(9Z)/20:3n6)
  Mrv1652304052010382D          

 59 58  0  0  1  0            999 V2000
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   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1804   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4662   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7521   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0380   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7222   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0081   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2939   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4689   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7548   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0406   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5015   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3591   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
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 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0097988

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27-28,49H,4-14,17,20-23,26,29-48H2,1-3H3/b18-15-,19-16-,25-24-,28-27-/t49-/m0/s1

> <INCHI_KEY>
OGAWYJSXVATENV-ZSXQITSUSA-N

> <FORMULA>
C52H92O6

> <MOLECULAR_WEIGHT>
813.302

> <EXACT_MASS>
812.689390682

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
105.59200814089066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.65

> <JCHEM_LOGP>
17.92102972266667

> <ALOGPS_LOGS>
-8.06

> <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>
250.35770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0097988

> <GENERIC_NAME>
TG(15:0/14:1(9Z)/20:3n6)

$$$$