Mrv1572004261608212D          

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M  END
> <DATABASE_ID>
CHEM036929

> <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])CCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,45,48H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-44H2,1-2H3/b8-6+,14-12+,19-17+,20-18+,29-27+,35-33+/t45-/m0/s1

> <INCHI_KEY>
RBLNKGWUAWKJKU-FSHMSKBBSA-N

> <FORMULA>
C47H80O5

> <MOLECULAR_WEIGHT>
725.152

> <EXACT_MASS>
724.600575676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.65777409562602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propan-2-yl (15E)-tetracos-15-enoate

> <ALOGPS_LOGP>
10.37

> <JCHEM_LOGP>
15.166387821999999

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737778694

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
229.61050000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.06e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propan-2-yl (15E)-tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z)/0:0)

$$$$