Mrv0541 05061308012D          

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M  END
> <DATABASE_ID>
CHEM028734

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)

> <INCHI_KEY>
ADACAMXIRQREOB-UHFFFAOYSA-N

> <FORMULA>
C36H61NO16

> <MOLECULAR_WEIGHT>
763.8666

> <EXACT_MASS>
763.399034909

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
80.1102630706368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
1.4824356467762403

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7954344076777624

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3206997598732726

> <JCHEM_PKA_STRONGEST_BASIC>
4.2464789800242055

> <JCHEM_POLAR_SURFACE_AREA>
295.08000000000004

> <JCHEM_REFRACTIVITY>
185.67120000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fumonisin A1

> <CAS>
117415-48-2

$$$$