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CHEBI:64374 - emericellamide B

ChEBI IDCHEBI:64374
ChEBI Nameemericellamide B
Stars
DefinitionAn emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
Last Modified18 April 2012
SubmitterGareth Owen
DownloadsMolfile
FormulaC34H61N5O7
Net Charge0
Average Mass651.890
Monoisotopic Mass651.45710
SMILESCCCCCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]1C
InChIInChI=1S/C34H61N5O7/c1-11-12-13-14-15-21(6)17-22(7)29-23(8)30(41)35-18-27(40)39-28(20(4)5)33(44)38-26(16-19(2)3)32(43)36-24(9)31(42)37-25(10)34(45)46-29/h19-26,28-29H,11-18H2,1-10H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,40)/t21-,22-,23+,24-,25-,26-,28-,29+/m0/s1
InChIKeyMBENBNLUEFQFSL-BFKPYXRSSA-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 Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
emericellamide B (CHEBI:64374) is a emericellamide (CHEBI:64372)
IUPAC Name 
(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone
Registry NumbersSources
Reaxys:11125444Reaxys
Citations