Mrv1533004171505552D          

 53 53  0  0  0  0            999 V2000
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   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 33  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  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 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041803

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3

> <INCHI_KEY>
JBZBYHKCRFIXBI-UHFFFAOYSA-N

> <FORMULA>
C43H80O10

> <MOLECULAR_WEIGHT>
757.103

> <EXACT_MASS>
756.575148776

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.83559977391543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate

> <ALOGPS_LOGP>
8.57

> <JCHEM_LOGP>
10.759473809666666

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200206016280394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21085705828492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223250415

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
210.43080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-18:1-2-16:0-monogalactosyldiacylglycerol

$$$$