Mrv1652303302020252D          

 28 27  0  0  0  0            999 V2000
   -0.7144    8.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    9.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    8.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    9.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    9.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    9.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    9.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    8.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    8.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   11.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   11.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   12.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001421

> <DATABASE_NAME>
CDB

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

> <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)27-22(20-24)21-25/h7-8,22,24-25H,2-6,9-21H2,1H3/b8-7-

> <INCHI_KEY>
XJFPBOORVCWYNO-FPLPWBNLSA-N

> <FORMULA>
C23H44O4

> <MOLECULAR_WEIGHT>
384.601

> <EXACT_MASS>
384.323959897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.4322505608404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (13Z)-icos-13-enoate

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
6.498392883000001

> <ALOGPS_LOGS>
-5.85

> <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>
113.62809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (13Z)-icos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001421

> <GENERIC_NAME>
MG(0:0/20:1(13Z)/0:0)

$$$$