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CHEBI:64650 - enniatin B4

Default Structure
ChEBI IDCHEBI:64650
ChEBI Nameenniatin B4
Stars
DefinitionAn enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-leucine and two N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units.
Last Modified28 July 2014
SubmitterRebecca Foulger
DownloadsMolfile
FormulaC34H59N3O9
Net Charge0
Average Mass653.858
Monoisotopic Mass653.42513
SMILESCC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIInChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1
InChIKeyPKDCQKBQAKLZBD-SCUYQTRWSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ionophore  A compound which can carry specific ions through membranes of cells or organelles.
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
enniatin B4 (CHEBI:64650) is a enniatin (CHEBI:64648)
IUPAC Name 
(3S,6R,9S,12R,15S,18R)-3-isobutyl-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Synonyms  Source
enniatin DSUBMITTER
Enniatin DKEGG COMPOUND
Manual XrefsDatabases
C00016733KNApSAcK
C00018906KNApSAcK
C15757KEGG COMPOUND
EP1721901Patent
Registry NumbersSources
Reaxys:9306191Reaxys
Citations