m169
  Mrv1572012091516102D          

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   15.4633   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3210   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003700

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-/t37-/m0/s1

> <INCHI_KEY>
IIPIJHXZZCPSGV-DGZCRLAFSA-N

> <FORMULA>
C39H74O5

> <MOLECULAR_WEIGHT>
623.016

> <EXACT_MASS>
622.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.0380460187139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.37

> <JCHEM_LOGP>
13.41944678533333

> <ALOGPS_LOGS>
-7.61

> <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>
187.21949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
