Mrv1652303302020362D          

 62 61  0  0  1  0            999 V2000
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   25.4406   -9.4493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.4017   -7.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5182   -9.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6905  -10.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1958  -10.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576   -9.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0865   -9.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8010   -9.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5155   -9.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3748   -9.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0892   -9.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8037   -9.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8037   -8.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5411   -7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9700   -7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8280   -7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2569   -7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6859   -7.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5438   -7.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2583   -7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9727   -7.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6872   -7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6872   -6.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2590  -10.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8314  -10.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9761  -10.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9761  -11.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
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  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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  5 25  1  0  0  0  0
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 61 62  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB001585

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19,22,26,28,52H,4-18,20-21,23-25,27,29-51H2,1-3H3/b22-19-,28-26-/t52-/m1/s1

> <INCHI_KEY>
HYQDVSFOHNVBHQ-RXBOFXCQSA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.3948

> <EXACT_MASS>
858.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
114.80989556241539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.978579031000002

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366685

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
261.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001585

> <GENERIC_NAME>
TG(18:1(9Z)/16:0/18:1(11Z))

$$$$