Mrv1652303032023052D          

 48 47  0  0  1  0            999 V2000
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   16.2493   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9638   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1111   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2532   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6796   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8230   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8230   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6809   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664   -6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 11  9  1  0  0  0  0
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 40 48  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0065352

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m0/s1

> <INCHI_KEY>
WOYQNYWDHIPWIB-FAIXQHPJSA-N

> <FORMULA>
C42H82O5

> <MOLECULAR_WEIGHT>
667.113

> <EXACT_MASS>
666.61622574

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.31636827593198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(nonadecanoyloxy)propan-2-yl icosanoate

> <ALOGPS_LOGP>
10.57

> <JCHEM_LOGP>
15.115074436999999

> <ALOGPS_LOGS>
-7.64

> <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>
199.90590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(nonadecanoyloxy)propan-2-yl icosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0065352

> <GENERIC_NAME>
DG(19:0/20:0/0:0)

$$$$