Mrv0541 02231221002D          

 41 40  0  0  1  0            999 V2000
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   16.8330   -4.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1579   -3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1832   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4827   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062   -5.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0524   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7669   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4814   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9103   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3393   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0537   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682   -3.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207   -5.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1614   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8759   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3048   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0194   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7338   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4483   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1628   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8772   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5917   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5917   -6.2807    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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
  5 20  1  0  0  0  0
  2 22  1  1  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
  6 40  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007013

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1

> <INCHI_KEY>
KMVLRLSCKJNBHV-XIFFEERXSA-N

> <FORMULA>
C35H68O5

> <MOLECULAR_WEIGHT>
568.9114

> <EXACT_MASS>
568.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
74.77250079889156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl octadecanoate

> <ALOGPS_LOGP>
9.91

> <JCHEM_LOGP>
12.003093782

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
167.6989

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007013

> <GENERIC_NAME>
DG(14:0/18:0/0:0)

> <SYNONYMS>
1-myristoyl-2-stearoyl-sn-glycerol; DAG(14:0/18:0); DAG(32:0); DG(14:0/18:0); DG(32:0); Diacylglycerol; Diacylglycerol(14:0/18:0); Diacylglycerol(32:0); Diglyceride

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