Mrv1652304052008022D          

 44 43  0  0  0  0            999 V2000
   14.9013   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7605   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1894   -2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9039   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   -0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096518

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,37,40H,3-10,12,14-16,21-22,24,26-36H2,1-2H3/b13-11-,19-17-,20-18-,25-23-

> <INCHI_KEY>
OLMRINFYMOVSNZ-CIPMSCSPSA-N

> <FORMULA>
C39H68O5

> <MOLECULAR_WEIGHT>
616.9542

> <EXACT_MASS>
616.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.59020485753578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
9.84

> <JCHEM_LOGP>
12.333681815333332

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427727251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475121006

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
190.5693

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096518

> <GENERIC_NAME>
DG(18:1n9/0:0/18:3n6)

$$$$