Mrv1572004261608312D          

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M  END
> <DATABASE_ID>
CHEM036971

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCCCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,26,28,43,46H,3-5,7,9-11,13,15-16,21-25,27,29-42H2,1-2H3/b8-6+,14-12+,19-17+,20-18+,28-26+/t43-/m0/s1

> <INCHI_KEY>
YDXMDYJOSJXMSI-OIWUDANCSA-N

> <FORMULA>
C45H78O5

> <MOLECULAR_WEIGHT>
699.114

> <EXACT_MASS>
698.584925612

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.85353082188104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl (13E)-docos-13-enoate

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
14.639172148666663

> <ALOGPS_LOGS>
-7.82

> <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>
219.29190000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl (13E)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:1(13Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

$$$$