Mrv0541 05061306392D          

 50 49  0  0  0  0            999 V2000
    3.9552    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    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  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 21  4  1  0  0  0  0
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 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
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 31 21  1  0  0  0  0
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 34 23  1  0  0  0  0
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 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 27  2  0  0  0  0
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 44 31  1  0  0  0  0
 45 33  2  0  0  0  0
 46 33  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 26  1  0  0  0  0
 49 29  1  0  0  0  0
 50 30  1  0  0  0  0
 50 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027052

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCC(O)C(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H59NO15/c1-5-6-10-20(3)32(50-30(43)18-23(34(47)48)16-28(40)41)26(49-29(42)17-22(33(45)46)15-27(38)39)14-19(2)13-24(36)11-8-7-9-12-25(37)31(44)21(4)35/h19-26,31-32,36-37,44H,5-18,35H2,1-4H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)

> <INCHI_KEY>
IYHQYIAATKLXJR-UHFFFAOYSA-N

> <FORMULA>
C34H59NO15

> <MOLECULAR_WEIGHT>
721.83

> <EXACT_MASS>
721.388470223

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
75.58157614651603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.2825362137953783

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7459231383342804

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1587784527950684

> <JCHEM_PKA_STRONGEST_BASIC>
9.4529805305922

> <JCHEM_POLAR_SURFACE_AREA>
288.51

> <JCHEM_REFRACTIVITY>
175.44130000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isofumonisin B1

> <CAS>
203259-29-4

$$$$