1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol TG(18:0/22:4(7Z,10Z,13Z,16Z)/16:1(9Z))
  Mrv1652304052013562D          

 66 65  0  0  1  0            999 V2000
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   21.0044   -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
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   12.9271   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1021   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3880   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4205   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -8.1446    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
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   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
   14.8331   -6.6227    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
   12.5798   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -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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  8  9  2  0  0  0  0
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 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0099643

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,29-30,35,38,56H,4-15,17-18,20,22-23,26,28,31-34,36-37,39-55H2,1-3H3/b19-16-,24-21-,27-25-,30-29-,38-35-/t56-/m1/s1

> <INCHI_KEY>
FXSQFRDXLSZOTP-PUEVGCLLSA-N

> <FORMULA>
C59H104O6

> <MOLECULAR_WEIGHT>
909.475

> <EXACT_MASS>
908.783291069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
118.18284950916237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
20.671088721

> <ALOGPS_LOGS>
-8.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56586798993743

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
283.6813

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0099643

> <GENERIC_NAME>
TG(18:0/22:4(7Z,10Z,13Z,16Z)/16:1(9Z))

$$$$