Mrv0541 05061312172D          

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M  END
> <DATABASE_ID>
FDB020823

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)

> <INCHI_KEY>
WYYKRDVIBOEORL-UHFFFAOYSA-N

> <FORMULA>
C34H59NO13

> <MOLECULAR_WEIGHT>
689.8312

> <EXACT_MASS>
689.398640979

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
75.78318699125317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
2.1790977767637445

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.745918380887181

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158762354312048

> <JCHEM_PKA_STRONGEST_BASIC>
9.832657385833631

> <JCHEM_POLAR_SURFACE_AREA>
248.04999999999995

> <JCHEM_REFRACTIVITY>
172.41030000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020823

> <GENERIC_NAME>
Fumonisin B4

$$$$