Mrv1652303302020102D          

 25 24  0  0  0  0            999 V2000
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   -0.9440   -3.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0826   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0074   -7.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -8.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8305   -8.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -8.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6536   -8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2953   -8.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7068   -9.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767   -8.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634   -7.5628    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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001194

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h7-8,20,22-23H,2-6,9-19H2,1H3

> <INCHI_KEY>
OTDARJOVCLILGQ-UHFFFAOYSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.5399

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46267668526173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl octadec-11-enoate

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.609255553000001

> <ALOGPS_LOGS>
-5.32

> <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>
104.42609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001194

> <GENERIC_NAME>
MG(0:0/18:1(11Z)/0:0)

$$$$