Mrv1572004261607162D          

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M  END
> <DATABASE_ID>
CHEM036489

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,26,28,37,40H,3-13,15,19,21,23-25,27,29-36H2,1-2H3/b16-14+,18-17+,22-20+,28-26+/t37-/m0/s1

> <INCHI_KEY>
CBNSYBOKMMVHOI-FARLOHFWSA-N

> <FORMULA>
C39H68O5

> <MOLECULAR_WEIGHT>
616.968

> <EXACT_MASS>
616.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.15528280584336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (5E,8E,11E)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
9.84

> <JCHEM_LOGP>
12.333681815333332

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
190.56930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (5E,8E,11E)-icosa-5,8,11-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(16:1(9Z)/20:3(5Z,8Z,11Z)/0:0)

$$$$