Fumonisin B3 , CAS No.1422359-85-0

CAS: 1422359-85-0 Cat. No.: F647991 Formule: C₃₄H₅₉NO₁₄ Poids moléculaire: 705.83 Numéro CE: 817-884-6 PubChem CID: 42608358

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Fumonisin B3 is a mycotoxin derived from fusarium fungi, a member of fumonisins.

Specifications

Synonymes

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

Mécanismes biochimiques et physiologiques

Fumonisin B3 is a mycotoxin derived from fusarium fungi, a member of fumonisins.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Sourires canoniques

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

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

InChIKey

CPCRJSQNWHCGOP-STOIETHLSA-N

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

Isomères 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

Poids moléculaire

705.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Fumonisins

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 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