Mrv0541 02241201452D          

 30 29  0  0  1  0            999 V2000
   23.4628   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7878   -5.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1126   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1380   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4375   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3308   -5.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3055   -5.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6137   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1874   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6164   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6164   -7.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 29  6  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011553

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h6-7,9-10,24,26-27H,2-5,8,11-23H2,1H3/b7-6-,10-9-

> <INCHI_KEY>
PFISEVUKDJTNGO-HZJYTTRNSA-N

> <FORMULA>
C25H46O4

> <MOLECULAR_WEIGHT>
410.6303

> <EXACT_MASS>
410.33960996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.28353577300767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
7.025608556333335

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
123.94669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (13Z,16Z)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011553

> <GENERIC_NAME>
MG(0:0/22:2(13Z,16Z)/0:0)

$$$$