Mrv0541 05061306092D          

 55 55  0  0  0  0            999 V2000
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    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
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 24  2  1  0  0  0  0
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 37 32  1  0  0  0  0
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 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
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 45 33  1  0  0  0  0
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 51 38  1  0  0  0  0
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 54 32  1  0  0  0  0
 54 35  1  0  0  0  0
 55 36  1  0  0  0  0
 55 37  1  0  0  0  0
M  CHG  1  40   1
M  END
> <DATABASE_ID>
CHEM026669

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCC(O)CC(O)C(C)[N+]1=CC=CC(O)=C1)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H61NO15/c1-5-6-13-25(3)37(55-36(49)21-28(39(52)53)19-34(46)47)32(54-35(48)20-27(38(50)51)18-33(44)45)17-24(2)12-9-7-8-10-14-29(41)22-31(43)26(4)40-16-11-15-30(42)23-40/h11,15-16,23-29,31-32,37,41,43H,5-10,12-14,17-22H2,1-4H3,(H4-,42,44,45,46,47,50,51,52,53)/p+1

> <INCHI_KEY>
UJUDXXXTXOWVKA-UHFFFAOYSA-O

> <FORMULA>
C39H62NO15

> <MOLECULAR_WEIGHT>
784.9073

> <EXACT_MASS>
784.411945319

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
83.10399764669918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,5-dihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.4402000418615863

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.045772039981625

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4587112648716256

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7260633140603963

> <JCHEM_POLAR_SURFACE_AREA>
266.37

> <JCHEM_REFRACTIVITY>
196.15480000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,5-dihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fumonisin FP2

> <CAS>
182063-59-8

$$$$