Mrv1652303302019482D          

 43 42  0  0  1  0            999 V2000
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    9.5822   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8677   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7073   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7230   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 35 43  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024296

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
YEJYLHKQOBOSCP-DHUJRADRSA-N

> <FORMULA>
C37H70O5

> <MOLECULAR_WEIGHT>
594.9487

> <EXACT_MASS>
594.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.30976832670974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadec-9-enoate

> <ALOGPS_LOGP>
10.10

> <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>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
178.01750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024296

> <GENERIC_NAME>
DG(16:0/18:1(9Z)/0:0)

$$$$