DG(i-19:0/i-24:0/0:0)
  Mrv1652303032023072D          

 52 51  0  0  1  0            999 V2000
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   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2923   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1499   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075   -7.7327    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
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   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
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   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
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.4058   -6.2107    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
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33  5  1  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0065380

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H90O5/c1-42(2)36-32-28-24-20-16-12-9-7-5-6-8-10-14-19-23-27-31-35-39-46(49)51-44(40-47)41-50-45(48)38-34-30-26-22-18-15-11-13-17-21-25-29-33-37-43(3)4/h42-44,47H,5-41H2,1-4H3/t44-/m0/s1

> <INCHI_KEY>
JXAYYNOPHYLAQR-SJARJILFSA-N

> <FORMULA>
C46H90O5

> <MOLECULAR_WEIGHT>
723.221

> <EXACT_MASS>
722.678825998

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
97.88024157669828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 22-methyltricosanoate

> <ALOGPS_LOGP>
10.54

> <JCHEM_LOGP>
16.578249959666664

> <ALOGPS_LOGS>
-7.74

> <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>
218.20510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 22-methyltricosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0065380

> <GENERIC_NAME>
DG(i-19:0/i-24:0/0:0)

$$$$