Mrv1572004261607062D          

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M  END
> <DATABASE_ID>
CHEM036420

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,32,35H,3-12,14,16-31H2,1-2H3/b15-13+/t32-/m0/s1

> <INCHI_KEY>
IHIWKNWPECHDKE-XIPLCYGWSA-N

> <FORMULA>
C34H64O5

> <MOLECULAR_WEIGHT>
552.881

> <EXACT_MASS>
552.475375161

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.41130999576276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.65

> <JCHEM_LOGP>
11.19660346033333

> <ALOGPS_LOGS>
-7.42

> <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>
164.21450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(15:0/16:1(9Z)/0:0)

$$$$