1-hexadecanoyl-2-(9Z-tetradecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol TG(16:0/14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
  Mrv1652304052012002D          

 62 61  0  0  1  0            999 V2000
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   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.5788   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1505   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3254   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6113   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8972   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0722   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3581   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6439   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1047   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3906   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -7.0358    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
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 25  6  1  0  0  0  0
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 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0098689

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,31,34,39,42,52H,4-6,8-9,11-14,17,20-23,26,29-30,32-33,35-38,40-41,43-51H2,1-3H3/b10-7-,18-15-,19-16-,25-24-,28-27-,34-31-,42-39-/t52-/m0/s1

> <INCHI_KEY>
XZYUVQHXKBQQRU-NFWHNRTBSA-N

> <FORMULA>
C55H92O6

> <MOLECULAR_WEIGHT>
849.335

> <EXACT_MASS>
848.689390682

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
107.816092788927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(hexadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
10.48

> <JCHEM_LOGP>
18.16897074766667

> <ALOGPS_LOGS>
-8.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.567013928598492

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
267.51050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(hexadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0098689

> <GENERIC_NAME>
TG(16:0/14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$