Mrv1652304052022312D          

 71 70  0  0  1  0            999 V2000
   19.6061   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271  -12.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2685   -0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895  -11.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1739    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466  -12.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8363    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090  -11.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7417    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661  -11.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017    3.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4041    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285  -11.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963    2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3856  -11.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0480  -11.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0480    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4578    4.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051  -11.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7007    4.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2812    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6188    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4676  -11.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7134    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3729  -10.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0510    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0354   -9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1456    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407   -8.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4832    1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6032   -8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5778    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6568   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085   -7.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9154    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7515   -1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1710   -7.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0100   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085   -1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0763   -6.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3475   -1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3066   -4.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8744   -3.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2119   -3.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7388   -5.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4422   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3602   -2.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958   -6.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1993   -2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0227   -2.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6441   -5.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7797   -2.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4549   -3.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1612    2.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9719    3.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1202    4.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998  -12.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    5.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246  -11.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9690   -4.0726    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
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
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 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 29 28  1  0  0  0  0
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 55 71  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0103708

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-26-23-20-17-14-11-8-5-2/h16,19,25-27,31,55H,4-15,17-18,20-24,28-30,32-54H2,1-3H3/b19-16-,27-25-,31-26-/t55-/m0/s1

> <INCHI_KEY>
AGEPNYPMOSCATG-WEYDMKCFSA-N

> <FORMULA>
C58H106O6

> <MOLECULAR_WEIGHT>
899.48

> <EXACT_MASS>
898.798941133

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
119.39065244868269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
20.95036336933333

> <ALOGPS_LOGS>
-8.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
276.8471

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0103708

> <GENERIC_NAME>
TG(18:1(9Z)/15:0/22:2(13Z,16Z))

$$$$