Mrv1652305221921162D          

 62 61  0  0  1  0            999 V2000
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   39.8269   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1124   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506    3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3979   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651    3.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6835   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651    2.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9690   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796    2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2493   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940    0.1698    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
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   19.1072   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085   -0.2427    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
   33.3966   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5362   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085   -1.0677    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
   21.2506   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2532   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5387   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8243   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6809   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1098   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1098   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3953   -6.0177    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   -5.1927    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
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  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
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 12  9  1  0  0  0  0
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 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
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 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
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 52 62  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334128

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1

> <INCHI_KEY>
YDZWEVBRICYXOV-OIVUAWODSA-N

> <FORMULA>
C55H106O6

> <MOLECULAR_WEIGHT>
863.4265

> <EXACT_MASS>
862.798941124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
118.12707326485932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(hexadecanoyloxy)propyl icosanoate

> <ALOGPS_LOGP>
10.66

> <JCHEM_LOGP>
20.702422344333336

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
259.69430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(hexadecanoyloxy)propyl icosanoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0334128

> <GENERIC_NAME>
TG(16:0/16:0/20:0)[iso3]

$$$$