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CHEBI:64652 - enniatin A1

Default Structure
ChEBI IDCHEBI:64652
ChEBI Nameenniatin A1
Stars
DefinitionAn enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine and two N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units.
Last Modified24 May 2012
SubmitterRebecca Foulger
DownloadsMolfile
FormulaC35H61N3O9
Net Charge0
Average Mass667.885
Monoisotopic Mass667.44078
SMILESCC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)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/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1
InChIKeyOWUREPXBPJFMOK-CIRFPNLUSA-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 A1 (CHEBI:64652) is a enniatin (CHEBI:64648)
IUPAC Name 
(3S,6R,9S,12R,15S,18R)-3,9-di[(2S)-butan-2-yl]-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Synonym  Source
Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl)ChemIDplus
Registry NumbersSources
Reaxys:7614446Reaxys
CAS:4530-21-6ChemIDplus
Citations