Mrv1652303302019482D          

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   -7.5651   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024302

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC

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

> <INCHI_KEY>
WLZSVJONADRHKP-QNGWXLTQSA-N

> <FORMULA>
C39H74O5

> <MOLECULAR_WEIGHT>
623.0019

> <EXACT_MASS>
622.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.22697050438606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl icos-11-enoate

> <ALOGPS_LOGP>
10.34

> <JCHEM_LOGP>
13.41944678533333

> <ALOGPS_LOGS>
-7.59

> <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>
187.21950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024302

> <GENERIC_NAME>
DG(16:0/20:1(11Z)/0:0)

$$$$