Mrv1572004261609022D          

 55 54  0  0  1  0            999 V2000
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   11.2480    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5413    1.4802    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
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   13.3914    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1059    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8269    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8204    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1124    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5349    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1124    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3979    5.1927    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
   38.3979    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783    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
   36.9690    6.0177    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
   35.5400    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3927    6.0177    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
   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
   20.5362    6.4302    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
   21.2506    6.0177    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
   21.9651    6.4302    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
   22.6796    6.0177    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
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   24.1085    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2519    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3953    6.0177    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
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   39.1124    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM037168

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h17,19,45,48H,3-16,18,20-44H2,1-2H3/b19-17+/t45-/m0/s1

> <INCHI_KEY>
WVFUXNSPMVQDML-CQZCLXTMSA-N

> <FORMULA>
C47H90O5

> <MOLECULAR_WEIGHT>
735.232

> <EXACT_MASS>
734.678825998

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.6942695501166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(icosanoyloxy)propyl (15E)-tetracos-15-enoate

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
16.97599610533333

> <ALOGPS_LOGS>
-7.76

> <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>
224.02750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(icosanoyloxy)propyl (15E)-tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(24:1(15Z)/20:0/0:0)

$$$$