Mrv1652303302019482D          

 41 40  0  0  1  0            999 V2000
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  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024292

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m1/s1

> <INCHI_KEY>
JEJLGIQLPYYGEE-MGBGTMOVSA-N

> <FORMULA>
C35H68O5

> <MOLECULAR_WEIGHT>
568.9114

> <EXACT_MASS>
568.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.12248156725536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate

> <ALOGPS_LOGP>
9.91

> <JCHEM_LOGP>
12.003093782

> <ALOGPS_LOGS>
-7.45

> <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>
167.69890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024292

> <GENERIC_NAME>
DG(16:0/16:0/0:0)

$$$$