m120
  Mrv1572012091516082D          

 40 39  0  0  1  0            999 V2000
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   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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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
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5483   -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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  4  8  1  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003679

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-32(35)30-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,32,35H,3-12,14,16-31H2,1-2H3/b15-13-/t32-/m1/s1

> <INCHI_KEY>
UOYJHOONHJRWGL-RGOCUGCRSA-N

> <FORMULA>
C34H64O5

> <MOLECULAR_WEIGHT>
552.881

> <EXACT_MASS>
552.475375161

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.32549803404333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (9Z)-hexadec-9-enoate

> <ALOGPS_LOGP>
9.67

> <JCHEM_LOGP>
11.19660346033333

> <ALOGPS_LOGS>
-7.41

> <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>
164.2145

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (9Z)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23289

> <GENERIC_NAME>
DG(16:1(9Z)/15:0/0:0)

$$$$