Mrv0541 02241201452D          

 32 31  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
    4.1347   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4229   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5676   -9.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
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 25 26  1  0  0  0  0
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 31  6  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011559

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-26(24-28)25-29/h9-10,26,28-29H,2-8,11-25H2,1H3/b10-9-

> <INCHI_KEY>
HXZFYDGMORCWCA-KTKRTIGZSA-N

> <FORMULA>
C27H52O4

> <MOLECULAR_WEIGHT>
440.6994

> <EXACT_MASS>
440.386560152

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.640129852406886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (15Z)-tetracos-15-enoate

> <ALOGPS_LOGP>
8.67

> <JCHEM_LOGP>
8.276667543

> <ALOGPS_LOGS>
-6.65

> <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>
132.03209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (15Z)-tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011559

> <GENERIC_NAME>
MG(0:0/24:1(15Z)/0:0)

$$$$