Mrv1572004261607112D          

 41 40  0  0  1  0            999 V2000
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   10.2966    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    6.4302    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
    8.1532    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    6.4302    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
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  9  7  1  0  0  0  0
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 31 41  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036446

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h10,12,31,34H,3-9,11,13-30H2,1-2H3/b12-10+/t31-/m0/s1

> <INCHI_KEY>
ZQTJALCDHQZOKF-WIYBMYGQSA-N

> <FORMULA>
C33H62O5

> <MOLECULAR_WEIGHT>
538.854

> <EXACT_MASS>
538.459725096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.33991604039979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9E)-tetradec-9-enoyloxy]propyl hexadecanoate

> <ALOGPS_LOGP>
9.47

> <JCHEM_LOGP>
10.752034795333332

> <ALOGPS_LOGS>
-7.38

> <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>
159.61350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(9E)-tetradec-9-enoyloxy]propyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(16:0/14:1(9Z)/0:0)

$$$$