m194
  Mrv1572012091516202D          

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   15.4633   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0351   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3210   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6068   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003709

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,38,41H,3-18,20,22-37H2,1-2H3/b21-19-/t38-/m1/s1

> <INCHI_KEY>
ZTROJKWDCWHAON-IOSXAPFHSA-N

> <FORMULA>
C40H76O5

> <MOLECULAR_WEIGHT>
637.043

> <EXACT_MASS>
636.569275547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.11298637909732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-(octadecanoyloxy)propyl (9Z)-nonadec-9-enoate

> <ALOGPS_LOGP>
10.46

> <JCHEM_LOGP>
13.86401545033333

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
191.82049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(octadecanoyloxy)propyl (9Z)-nonadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
