Mrv1572004261607372D          

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M  END
> <DATABASE_ID>
CHEM036634

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27,39,42H,3-10,15-16,20,23,26,28-38H2,1-2H3/b13-11+,14-12+,19-17+,21-18+,24-22+,27-25+/t39-/m0/s1

> <INCHI_KEY>
VWGFGLPCXOADGD-UFXCSXLESA-N

> <FORMULA>
C41H68O5

> <MOLECULAR_WEIGHT>
640.99

> <EXACT_MASS>
640.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.37547582360364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propan-2-yl (8E,11E,14E)-icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
9.20

> <JCHEM_LOGP>
12.498975832

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
202.00450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propan-2-yl (8E,11E,14E)-icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)/0:0)

$$$$