Mrv0541 02241216222D          

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M  END
> <DATABASE_ID>
CHEM028724

> <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)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)

> <INCHI_KEY>
GQCJWFPDXATUKS-UHFFFAOYSA-N

> <FORMULA>
C36H61NO15

> <MOLECULAR_WEIGHT>
747.8672

> <EXACT_MASS>
747.404120287

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
80.26103188746066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
3.1249480719999996

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.045928489756033

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4587936131489396

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5553224610200304

> <JCHEM_POLAR_SURFACE_AREA>
271.35999999999996

> <JCHEM_REFRACTIVITY>
183.4800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fumonisin A2

> <CAS>
117415-47-1

$$$$