Mrv0541 02271200292D          

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   17.5503  -14.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7254  -14.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3129  -13.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4880  -13.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0755  -12.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0755  -12.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3609  -12.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5360  -12.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1235  -13.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8  9  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041407

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O5/c1-2-3-12-15-21-22(28-21)16-13-10-8-6-4-5-7-9-11-14-17-23(26)27-20(18-24)19-25/h4,6-7,9-10,13,20-22,24-25H,2-3,5,8,11-12,14-19H2,1H3/b6-4-,9-7-,13-10-

> <INCHI_KEY>
LPMVKZXODWQHGJ-ILYOTBPNSA-N

> <FORMULA>
C23H38O5

> <MOLECULAR_WEIGHT>
394.5448

> <EXACT_MASS>
394.271924326

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.62931370796608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.474631008000001

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619367999383

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372842011322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691988008223

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
115.38219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(14,15-Epoxyeicosatrienoyl) glycerol

> <CAS>
848667-56-1

$$$$