Mrv1572004261608532D          

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M  END
> <DATABASE_ID>
CHEM037105

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O5/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/h5,7,11,13,17-19,21-23,25,27,31,33,41,44H,3-4,6,8-10,12,14-16,20,24,26,28-30,32,34-40H2,1-2H3/b7-5+,13-11+,19-17+,22-21+,23-18+,27-25+,33-31+/t41-/m0/s1

> <INCHI_KEY>
NXCMGJUQOZEDQC-LUMOLMDHSA-N

> <FORMULA>
C43H70O5

> <MOLECULAR_WEIGHT>
667.028

> <EXACT_MASS>
666.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.14531470531341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9E)-octadec-9-enoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
13.026191505333333

> <ALOGPS_LOGS>
-7.71

> <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>
212.32310000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(9E)-octadec-9-enoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/0:0)

$$$$