Mrv1572004261608572D          

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M  END
> <DATABASE_ID>
CHEM037131

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H82O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h14,16,41,44H,3-13,15,17-40H2,1-2H3/b16-14+/t41-/m0/s1

> <INCHI_KEY>
KRUMFQDFXZICFV-QKIGGOHHSA-N

> <FORMULA>
C43H82O5

> <MOLECULAR_WEIGHT>
679.124

> <EXACT_MASS>
678.61622574

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.33963436533078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropyl tetracosanoate

> <ALOGPS_LOGP>
10.67

> <JCHEM_LOGP>
15.19772144533333

> <ALOGPS_LOGS>
-7.66

> <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>
205.62350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropyl tetracosanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(24:0/16:1(9Z)/0:0)

$$$$