Mrv1652303302020102D          

 29 28  0  0  0  0            999 V2000
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   -1.5954   -3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -4.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -6.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -6.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -7.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927   -7.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -9.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330   -9.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -9.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032  -10.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659   -9.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196  -10.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823   -9.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913   -9.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361  -10.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525  -10.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152  -10.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3704   -8.9736    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001201

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCC=CCCCCCCCCCCCC(=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

> <INCHI_KEY>
TZDOBCZHGBGJLS-UHFFFAOYSA-N

> <FORMULA>
C25H48O4

> <MOLECULAR_WEIGHT>
412.6462

> <EXACT_MASS>
412.355260024

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.97138024126055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001201

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

$$$$