m157
  Mrv1572012091516092D          

 44 43  0  0  1  0            999 V2000
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   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4633   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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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   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006463

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,36,39H,3-12,14,16-35H2,1-2H3/b15-13-/t36-/m1/s1

> <INCHI_KEY>
RXGRJZNOPINEBN-MRDDHZETSA-N

> <FORMULA>
C38H72O5

> <MOLECULAR_WEIGHT>
608.989

> <EXACT_MASS>
608.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
80.84835731966439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
10.25

> <JCHEM_LOGP>
12.974878120333331

> <ALOGPS_LOGS>
-7.57

> <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>
182.61849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
