Mrv0541 02231220222D          

 61 60  0  0  1  0            999 V2000
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   15.7919   -5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5065   -6.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3630   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6511   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9340  -11.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9340  -10.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2222   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3656   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0801   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3630   -8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0788   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5090   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5051  -13.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3630   -7.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7907  -14.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0775   -7.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6498   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0775   -6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6524   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0761  -15.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9354   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919   -6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5065   -4.1526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5065   -4.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3630   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6485   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9340   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5051   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -4.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0761   -7.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7907   -7.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39  1  1  6  0  0  0
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 60 61  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005363

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19,25-26,28,31,36,39,52H,4-15,17-18,20-24,27,29-30,32-35,37-38,40-51H2,1-3H3/b19-16-,26-25-,31-28-,39-36-/t52-/m1/s1

> <INCHI_KEY>
FTMDHBKIGZUTJX-MRKXGPBNSA-N

> <FORMULA>
C55H98O6

> <MOLECULAR_WEIGHT>
855.363

> <EXACT_MASS>
854.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
112.39294952004028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(hexadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
19.254735717666666

> <ALOGPS_LOGS>
-8.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56590758366778

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
264.1607

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(hexadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005363

> <GENERIC_NAME>
TG(16:0/16:0/20:4(5Z,8Z,11Z,14Z))[iso3]

> <SYNONYMS>
1-palmitoyl-2-palmitoyl-3-arachidonoyl-glycerol; TAG(16:0/16:0/20:4); TAG(16:0/16:0/20:4n6); TAG(16:0/16:0/20:4w6); TAG(52:4); TG(16:0/16:0/20:4); TG(16:0/16:0/20:4n6); TG(16:0/16:0/20:4w6); TG(52:4); Tracylglycerol(16:0/16:0/20:4); Tracylglycerol(16:0/16:0/20:4n6); Tracylglycerol(16:0/16:0/20:4w6); Tracylglycerol(52:4); Triacylglycerol; Triglyceride

$$$$