Mrv1572004261608302D          

 48 47  0  0  1  0            999 V2000
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   33.9710   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.5420   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.8275   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1131   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3986   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6841   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9697   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5407   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5394   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9697   -3.0493    0.0000 H   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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 38 48  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036955

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h17-18,38,41H,3-16,19-37H2,1-2H3/b18-17+/t38-/m0/s1

> <INCHI_KEY>
TWOUHMRUDBHXRS-SIIVQOTGSA-N

> <FORMULA>
C40H76O5

> <MOLECULAR_WEIGHT>
637.043

> <EXACT_MASS>
636.569275547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.98669534611487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (13E)-docos-13-enoate

> <ALOGPS_LOGP>
10.44

> <JCHEM_LOGP>
13.86401545033333

> <ALOGPS_LOGS>
-7.61

> <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>
191.82050000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (13E)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:1(13Z)/15:0/0:0)

$$$$