m124
  Mrv1572012091516082D          

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   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8916   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
   12.6068   -4.9579    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
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M  END
> <DATABASE_ID>
M2MDB003682

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16,35,38H,3-13,15,17-34H2,1-2H3/b16-14-/t35-/m0/s1

> <INCHI_KEY>
PRTSHZSSLZAYMU-BSNNDZOISA-N

> <FORMULA>
C37H70O5

> <MOLECULAR_WEIGHT>
594.962

> <EXACT_MASS>
594.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.78363654633583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl octadecanoate

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
12.530309455333331

> <ALOGPS_LOGS>
-7.54

> <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>
178.01749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
