Mrv1652303302021282D          

 70 69  0  0  1  0            999 V2000
   11.8217    5.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3527   19.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3239    5.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1271   19.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4647    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7369    6.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7607   19.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8311    6.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8777    7.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5351   19.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9719    7.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6521    7.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1687   18.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3383    8.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7929    8.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9431   19.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4791    9.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    8.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0839   19.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8455    9.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7081    9.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4503   20.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9863   10.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4824   10.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5911   21.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6232   10.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976   11.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9575   21.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5384   11.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3527   10.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3128   12.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1831   21.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4935   11.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4536   13.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5495   22.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8599   12.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2280   13.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7751   21.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0007   13.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3688   14.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6343   20.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3671   13.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1432   14.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8599   20.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5079   14.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2840   15.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7191   19.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8743   15.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0584   15.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9447   19.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5223   17.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1144   17.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8887   17.6889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0151   15.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1992   16.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8039   18.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7895   16.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5656   16.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4375   18.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3815   16.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9736   16.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0295   18.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5766   18.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.8582   20.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3654   21.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0983   22.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6903   22.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1415   22.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7479   16.8760    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
 10  7  1  0  0  0  0
 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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 15 12  1  0  0  0  0
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 37 34  1  0  0  0  0
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 69 39  1  0  0  0  0
 54 70  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB002327

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,36,39,54H,4-16,18-19,21-25,27-28,30-35,37-38,40-53H2,1-3H3/b20-17-,29-26-,39-36-/t54-/m1/s1

> <INCHI_KEY>
SAKURFWWZUPUGR-IKGQCQCDSA-N

> <FORMULA>
C57H104O6

> <MOLECULAR_WEIGHT>
885.453

> <EXACT_MASS>
884.783291069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
117.80119989842667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl icosanoate

> <ALOGPS_LOGP>
10.87

> <JCHEM_LOGP>
20.505794704333333

> <ALOGPS_LOGS>
-8.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565868601086638

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
272.24609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl icosanoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002327

> <GENERIC_NAME>
TG(20:0/18:3(6Z,9Z,12Z)/16:0)

$$$$