Mrv1652303302019522D          

 49 48  0  0  1  0            999 V2000
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   40.9538    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.2394    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5249    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8104    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.0960    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3815    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6670    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6657    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6644    7.1447    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
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M  END
> <DATABASE_ID>
CDB000928

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](CO)(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,41,44H,3-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
WHZBAPHGAMGIDL-RWYGWLOXSA-N

> <FORMULA>
C43H78O5

> <MOLECULAR_WEIGHT>
675.0764

> <EXACT_MASS>
674.584925606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.62042144367479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propan-2-yl docosanoate

> <ALOGPS_LOGP>
10.58

> <JCHEM_LOGP>
14.473878131999996

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
207.85670000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propan-2-yl docosanoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000928

> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/22:0/0:0)

$$$$