Mrv1572004261608312D          

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M  END
> <DATABASE_ID>
CHEM036964

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,28,30,41,44H,3-5,7,9-11,13,15-16,20-22,24-27,29,31-40H2,1-2H3/b8-6+,14-12+,19-17+,23-18+,30-28+/t41-/m0/s1

> <INCHI_KEY>
BXPLJLDIGVRTRM-AIUBWDRJSA-N

> <FORMULA>
C43H74O5

> <MOLECULAR_WEIGHT>
671.06

> <EXACT_MASS>
670.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.33756370242253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl (13E)-docos-13-enoate

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
13.750034818666665

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
210.08990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl (13E)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:1(13Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

$$$$