Mrv0541 02241201442D          

 24 23  0  0  1  0            999 V2000
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   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5651   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9940   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7085   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5676   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0011534

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-

> <INCHI_KEY>
CXUXMSACCLYMBI-FPLPWBNLSA-N

> <FORMULA>
C19H36O4

> <MOLECULAR_WEIGHT>
328.4867

> <EXACT_MASS>
328.26135964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.795589237819385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (9Z)-hexadec-9-enoate

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.720118223

> <ALOGPS_LOGS>
-4.65

> <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>
95.22409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (9Z)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011534

> <GENERIC_NAME>
MG(0:0/16:1(9Z)/0:0)

$$$$