Mrv1652303302019552D          

 53 52  0  0  1  0            999 V2000
   42.4933    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4855    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4933    1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7788    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7788    3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0644    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0644    4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3499    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3499    5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6354    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6354    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9210    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2065    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4920    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7775    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0618    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894    7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039    6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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 45 53  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000983

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,45,48H,3-16,18,20-44H2,1-2H3/t45-/m0/s1

> <INCHI_KEY>
MSVFLQFHJISSLU-GWHBCOKCSA-N

> <FORMULA>
C47H90O5

> <MOLECULAR_WEIGHT>
735.2145

> <EXACT_MASS>
734.67882599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
98.9483615622091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(docosanoyloxy)-3-hydroxypropyl docos-13-enoate

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
16.97599610533333

> <ALOGPS_LOGS>
-7.76

> <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>
224.02750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(docosanoyloxy)-3-hydroxypropyl docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000983

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

$$$$