Mrv1572004261608592D          

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M  END
> <DATABASE_ID>
CHEM037148

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H94O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,47,50H,3-17,19,21-46H2,1-2H3/b20-18+/t47-/m0/s1

> <INCHI_KEY>
LRVHJSMORBORDV-PXAPMHGTSA-N

> <FORMULA>
C49H94O5

> <MOLECULAR_WEIGHT>
763.286

> <EXACT_MASS>
762.710126127

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
103.66500782391105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(13E)-docos-13-enoyloxy]-3-hydroxypropyl tetracosanoate

> <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)-2-[(13E)-docos-13-enoyloxy]-3-hydroxypropyl tetracosanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(24:0/22:1(13Z)/0:0)

$$$$