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CHEBI:202370 - Simplicilliumtide E

ChEBI IDCHEBI:202370
ChEBI NameSimplicilliumtide E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H39N3O6
Net Charge0
Average Mass477.602
Monoisotopic Mass477.28389
SMILESCC[C@@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C25H39N3O6/c1-8-16(4)22(26-17(5)29)24(32)28(6)21(14-18-9-11-19(30)12-10-18)23(31)27-20(13-15(2)3)25(33)34-7/h9-12,15-16,20-22,30H,8,13-14H2,1-7H3,(H,26,29)(H,27,31)/t16-,20+,21-,22+/m1/s1
InChIKeyUSCBZDVDPQNLLA-ZJMJOCHXSA-N
Species of MetaboliteComponentSourceComments
Simplicillium (ncbitaxon:292631) - DOI (10.1016/j.tet.2016.04.032)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Simplicilliumtide E (CHEBI:202370) is a peptide (CHEBI:16670)
IUPAC Name 
methyl (2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoate
Manual XrefsDatabases
58196800ChemSpider