Mrv1572004261608302D          

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M  END
> <DATABASE_ID>
CHEM036952

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H94O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17,19,47,50H,3-16,18,20-46H2,1-2H3/b19-17+/t47-/m0/s1

> <INCHI_KEY>
ABEGGXXVSOEZKQ-VFIYAUFBSA-N

> <FORMULA>
C49H94O5

> <MOLECULAR_WEIGHT>
763.286

> <EXACT_MASS>
762.710126127

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
103.99450182852242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(docosanoyloxy)-3-hydroxypropan-2-yl (15E)-tetracos-15-enoate

> <ALOGPS_LOGP>
10.89

> <JCHEM_LOGP>
17.865133435333334

> <ALOGPS_LOGS>
-7.79

> <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>
233.22950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(docosanoyloxy)-3-hydroxypropan-2-yl (15E)-tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:0/24:1(15Z)/0:0)

$$$$