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CHEBI:64376 - emericellamide D

ChEBI IDCHEBI:64376
ChEBI Nameemericellamide D
Stars
DefinitionAn emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldecanoyl]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
FormulaC30H53N5O7
Net Charge0
Average Mass595.782
Monoisotopic Mass595.39450
SMILESCCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1
InChIInChI=1S/C30H53N5O7/c1-9-10-11-12-13-19(6)23-15-24(36)31-16-25(37)35-26(18(4)5)29(40)34-22(14-17(2)3)28(39)32-20(7)27(38)33-21(8)30(41)42-23/h17-23,26H,9-16H2,1-8H3,(H,31,36)(H,32,39)(H,33,38)(H,34,40)(H,35,37)/t19-,20-,21-,22-,23-,26-/m0/s1
InChIKeyPDUHYURFVOZOSG-DAESNONBSA-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 D (CHEBI:64376) is a emericellamide (CHEBI:64372)
IUPAC Name 
(3S,6S,9S,12S,19S)-3,6-dimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone
Citations