Mrv1572004261620092D          

 30 29  0  0  1  0            999 V2000
   -2.0842   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -3.2704    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
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 22 25  1  6  0  0  0
 26 23  2  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 22 30  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040339

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,22,24-25H,2-8,11-21H2,1H3/b10-9+/t22-/m0/s1

> <INCHI_KEY>
HPTOSMWVVSKAGZ-CZQLGGELSA-N

> <FORMULA>
C23H44O4

> <MOLECULAR_WEIGHT>
384.601

> <EXACT_MASS>
384.323959897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.71216538931071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (11E)-icos-11-enoate

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
6.498392883000001

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
113.62809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (11E)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(20:1(11Z)/0:0/0:0)

$$$$