Mrv0541 09061400472D          

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M  END
> <DATABASE_ID>
T3D3697

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)

> <INCHI_KEY>
UXDPXZQHTDAXOZ-UHFFFAOYSA-N

> <FORMULA>
C34H59NO14

> <MOLECULAR_WEIGHT>
705.8306

> <EXACT_MASS>
705.393555601

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.31789887478487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
0.7195988357625273

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.74591811490538

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158762261475544

> <JCHEM_PKA_STRONGEST_BASIC>
9.52972988204402

> <JCHEM_POLAR_SURFACE_AREA>
268.28

> <JCHEM_REFRACTIVITY>
174.03620000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumonisin B2

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3697

> <NAME>
Fumonisin B2

> <CAS>
116355-84-1

> <SYNONYMS>
Fumonisin b2; Fumonisin B2 from Fusarium moniliforme; Fumonisin B2, Fusarium moniliforme

> <TYPES>
Organic Compound; Amine; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

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