Mrv1652303302019532D          

 51 50  0  0  1  0            999 V2000
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  -14.3270   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0401   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3257   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8967   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9650   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8203   -9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  6  4  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 49 42  1  0  0  0  0
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 43 50  1  6  0  0  0
 50 45  1  0  0  0  0
 43 51  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000951

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,43,46H,3-16,18,20-42H2,1-2H3/t43-/m0/s1

> <INCHI_KEY>
DSCILNRDAOLXET-QLKFWGTOSA-N

> <FORMULA>
C45H86O5

> <MOLECULAR_WEIGHT>
707.1613

> <EXACT_MASS>
706.647525862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.09533379959805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl docos-13-enoate

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
16.086858775333333

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
214.82550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000951

> <GENERIC_NAME>
DG(20:0/22:1(13Z)/0:0)

$$$$