Mrv1572004261608062D          

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   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM036842

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,43,46H,3-11,13,15-16,21-24,26,28-42H2,1-2H3/b14-12+,19-17+,20-18+,27-25+/t43-/m0/s1

> <INCHI_KEY>
SJSQEEQAFMXOJS-JSRDMHKOSA-N

> <FORMULA>
C45H80O5

> <MOLECULAR_WEIGHT>
701.13

> <EXACT_MASS>
700.600575676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.74657331620023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propan-2-yl (13E)-docos-13-enoate

> <ALOGPS_LOGP>
10.55

> <JCHEM_LOGP>
15.001093805333332

> <ALOGPS_LOGS>
-7.85

> <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>
218.17530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.93e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propan-2-yl (13E)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:3(8Z,11Z,14Z)/22:1(13Z)/0:0)

$$$$