Mrv1652303302019502D          

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    3.6316   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2052   -2.4454    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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 11  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024411

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,37,40H,3-13,15,18,20-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
REOLZUSWSABFNR-QNGWXLTQSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
620.986

> <EXACT_MASS>
620.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.39869206689937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-11-enoate

> <ALOGPS_LOGP>
10.25

> <JCHEM_LOGP>
13.057525128666665

> <ALOGPS_LOGS>
-7.70

> <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>
188.33610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024411

> <GENERIC_NAME>
DG(18:1(9Z)/18:1(11Z)/0:0)

$$$$