Mrv1572004261607312D          

 57 56  0  0  1  0            999 V2000
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  -11.9503   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2803    4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9871    3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6184    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM036605

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O5/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/h11-14,17-19,21-22,24,39,42H,3-10,15-16,20,23,25-38H2,1-2H3/b13-11+,14-12+,19-17+,21-18+,24-22+/t39-/m0/s1

> <INCHI_KEY>
YOCFNRCUDLNVHC-PVCCYHAKSA-N

> <FORMULA>
C41H70O5

> <MOLECULAR_WEIGHT>
643.006

> <EXACT_MASS>
642.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
80.12415123426636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.74

> <JCHEM_LOGP>
12.860897488666666

> <ALOGPS_LOGS>
-7.70

> <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>
200.88790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)/0:0)

$$$$