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Fumonisin B3 , CAS No.1422359-85-0
Ketones, Aldehydes, Acids
Basic Description
Synonyms
AKOS027263748 | HY-N6726 | (2R)-2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid | Fumonisin B3 50 microg/mL in Acetonitrile/Water | 1,2,3-Propanetricarboxyl
Biochemical and Physiological Mechanisms
Fumonisin B3 is a mycotoxin derived from fusarium fungi, a member of fumonisins.
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Fumonisin B3 is a mycotoxin derived from fusarium fungi, a member of fumonisins.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Fumonisins
Intermediate Tree Nodes
Not available
Direct Parent
Fumonisins
Alternative Parents
Hexacarboxylic acids and derivatives Fatty acid esters Secondary alcohols Carboxylic acid esters Amino acids 1,2-aminoalcohols Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Fumonisin skeleton - Fumonisin-skeleton - Hexacarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Amino acid - Secondary alcohol - Carboxylic acid - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Alcohol - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions.
External Descriptors
Sphingoid base analogs
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
(2R)-2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
INCHI
InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(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)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1
InChIKey
CPCRJSQNWHCGOP-STOIETHLSA-N
Smiles
CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
Isomeric SMILES
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
PubChem CID
42608358
Molecular Weight
705.83
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
705.800 g/mol
XLogP3
0.800
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
15
Rotatable Bond Count
31
Exact Mass
705.394 Da
Monoisotopic Mass
705.394 Da
Topological Polar Surface Area
268.000 Ų
Heavy Atom Count
49
Formal Charge
0
Complexity
1040.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
9
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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