DG(a-25:0/0:0/i-19:0)
  Mrv1652303032023382D          

 53 52  0  0  1  0            999 V2000
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   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -4.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1210   -7.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
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 28  5  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0065891

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H92O5/c1-5-44(4)38-34-30-26-22-18-14-10-8-6-7-9-11-15-19-23-27-31-35-39-46(49)51-41-45(48)42-52-47(50)40-36-32-28-24-20-16-12-13-17-21-25-29-33-37-43(2)3/h43-45,48H,5-42H2,1-4H3/t44?,45-/m1/s1

> <INCHI_KEY>
ZTGNMMOUHHHIDP-BWSSJUFOSA-N

> <FORMULA>
C47H92O5

> <MOLECULAR_WEIGHT>
737.248

> <EXACT_MASS>
736.694476062

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.93410207795502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltetracosanoate

> <ALOGPS_LOGP>
10.71

> <JCHEM_LOGP>
17.022818624666666

> <ALOGPS_LOGS>
-7.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
222.8061

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltetracosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0065891

> <GENERIC_NAME>
DG(a-25:0/0:0/i-19:0)

$$$$