m153
  Mrv1572012091516092D          

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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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    9.4673   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006459

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](CO)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,37,40H,3-12,14,16-17,19,21-36H2,1-2H3/b15-13-,20-18-/t37-/m1/s1

> <INCHI_KEY>
SRHKYLVXCXLCRK-SLLMOJSDSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
621.0

> <EXACT_MASS>
620.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.65861440676876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
10.25

> <JCHEM_LOGP>
13.057525128666665

> <ALOGPS_LOGS>
-7.70

> <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>
188.3361

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
