Mrv1652303302020252D          

 28 27  0  0  1  0            999 V2000
    0.4748    9.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    9.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1285   10.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    8.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    9.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    8.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    9.4768    0.0000 O   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
    3.5255    8.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    9.6655    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
    5.4867    9.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494    9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   10.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    9.7284    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    9.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7360   10.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   10.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6076    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539    8.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629    7.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    8.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2420    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8957    8.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6584    8.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  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>
CDB001422

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](O)(CO)COC(=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)27-21-22(25)20-24/h7-8,22,24-25H,2-6,9-21H2,1H3/b8-7-/t22-/m0/s1

> <INCHI_KEY>
TXJXNIYTSWYXRH-RHVSLNNASA-N

> <FORMULA>
C23H44O4

> <MOLECULAR_WEIGHT>
384.601

> <EXACT_MASS>
384.323959897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.37035284942611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (13Z)-icos-13-enoate

> <ALOGPS_LOGP>
7.25

> <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>
66.75999999999999

> <JCHEM_REFRACTIVITY>
113.6281

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (13Z)-icos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001422

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

$$$$