Mrv1572004261608522D          

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 38 58  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM037100

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,38,41H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3/b7-5-,13-11+,18-17+,21-20+,25-23+,30-28+/t38-/m0/s1

> <INCHI_KEY>
XMMHGWPJHMYQFM-SWHDUWMZSA-N

> <FORMULA>
C40H66O5

> <MOLECULAR_WEIGHT>
626.963

> <EXACT_MASS>
626.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.58501669708662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
12.054407166999997

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
197.40350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0/0:0)

$$$$