Mrv1652303302021372D          

 65 64  0  0  1  0            999 V2000
   18.2517   -8.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3952   -8.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662   -9.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5373   -7.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6807  -11.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1097   -9.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2504   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6793   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5359   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3939   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8215   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1082   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1071   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9635  -10.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491  -11.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9635   -9.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8229   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491  -12.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5359  -16.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2504  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5373  -12.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6781   -9.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8229  -14.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8215  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649  -16.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346  -12.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2517  -12.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9676   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1082  -14.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2530   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1071  -16.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6793  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6781   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6821   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5387   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2517  -11.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346  -13.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3965   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6807   -8.7232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5373   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1082  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3939  -16.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6807   -9.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1110   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662  -10.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1097   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201  -13.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6781  -16.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5400   -7.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2545   -7.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1110   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB002457

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h18,21,25-28,30-31,56H,4-17,19-20,22-24,29,32-55H2,1-3H3/b21-18-,28-25-,30-26-,31-27-/t56-/m1/s1

> <INCHI_KEY>
YONCDTJKIZDSKQ-IYASBODOSA-N

> <FORMULA>
C59H106O6

> <MOLECULAR_WEIGHT>
911.4693

> <EXACT_MASS>
910.798941124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.23263440327571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.80

> <JCHEM_LOGP>
21.03301037766667

> <ALOGPS_LOGS>
-8.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
282.5647

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002457

> <GENERIC_NAME>
TG(20:1(11Z)/18:2(9Z,12Z)/18:1(9Z))

$$$$