Mrv1652304052010272D          

 69 68  0  0  1  0            999 V2000
   24.3555  -15.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9724    6.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6029    6.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0244  -14.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9339    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9408  -13.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086    4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0175    4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6098  -13.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5612    4.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3485    4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5262  -12.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6448    3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4322    3.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1952  -12.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    3.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7632    3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8468    2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2337    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1778    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2753  -10.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3173    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5227   -9.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8537  -10.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9374  -11.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2684  -11.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0699    1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5158  -11.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4322  -10.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1535    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2614    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6795  -10.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9061   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5925    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5959   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9897   -0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6761   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8433   -9.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7424   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0071   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7597   -8.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8260   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0907   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0071   -7.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5786   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4217   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9235   -7.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6622   -3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9200   -4.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3346   -5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2510   -4.7126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5054   -2.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1709   -6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4148   -3.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2580   -3.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5019   -7.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0838   -3.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8364   -3.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0873   -5.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4984   -4.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9478  -12.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7805  -10.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9443   -9.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4391   -9.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0036   -5.0506    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
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  9  6  1  0  0  0  0
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 11  8  1  0  0  0  0
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 55 69  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0097895

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h16,19,25,27,55H,4-15,17-18,20-24,26,28-54H2,1-3H3/b19-16-,27-25-/t55-/m0/s1

> <INCHI_KEY>
KARDYNFJVPQHHS-ZBSMQTIBSA-N

> <FORMULA>
C58H108O6

> <MOLECULAR_WEIGHT>
901.496

> <EXACT_MASS>
900.814591198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
120.3901361839003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
21.312285025999998

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
275.7305

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0097895

> <GENERIC_NAME>
TG(15:0/18:0/22:2(13Z,16Z))

$$$$