Mrv1572004261607022D          

 41 40  0  0  1  0            999 V2000
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  -10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907   -8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3276   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -5.7158    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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  6  4  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
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 40 15  1  0  0  0  0
 31 41  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036362

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,31,34H,3-12,14,16-30H2,1-2H3/b15-13+/t31-/m0/s1

> <INCHI_KEY>
SSKSBJYFDDMVGX-CRWMHBFFSA-N

> <FORMULA>
C33H62O5

> <MOLECULAR_WEIGHT>
538.854

> <EXACT_MASS>
538.459725096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.74557044522015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (9E)-hexadec-9-enoate

> <ALOGPS_LOGP>
9.46

> <JCHEM_LOGP>
10.752034795333332

> <ALOGPS_LOGS>
-7.37

> <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>
2.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (9E)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

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

$$$$