Mrv1572004261620052D          

 31 30  0  0  0  0            999 V2000
    4.7011   10.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   10.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369    8.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    8.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    7.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354    6.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    6.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877    4.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8414    4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041    4.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2579    3.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4370    4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0907    3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8534    3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3400    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7952    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2698    3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1027    3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5579    4.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3788    4.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9236    3.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    5.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086    4.4755    0.0000 H   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  2  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040318

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(=O)OC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H48O4/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/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9+

> <INCHI_KEY>
TZDOBCZHGBGJLS-MDZDMXLPSA-N

> <FORMULA>
C25H48O4

> <MOLECULAR_WEIGHT>
412.655

> <EXACT_MASS>
412.355260026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.97138029815052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (13E)-docos-13-enoate

> <ALOGPS_LOGP>
8.01

> <JCHEM_LOGP>
7.387530213000001

> <ALOGPS_LOGS>
-6.30

> <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>
66.76

> <JCHEM_REFRACTIVITY>
122.83009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (13E)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/22:1(13Z)/0:0)

$$$$