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CHEBI:227535 - Simplicilliumtide C

ChEBI IDCHEBI:227535
ChEBI NameSimplicilliumtide C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H37N3O5
Net Charge0
Average Mass447.576
Monoisotopic Mass447.27332
SMILESCC[C@@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C24H37N3O5/c1-7-16(4)21(25-17(5)28)23(30)27(6)20(14-18-11-9-8-10-12-18)22(29)26-19(24(31)32)13-15(2)3/h8-12,15-16,19-21H,7,13-14H2,1-6H3,(H,25,28)(H,26,29)(H,31,32)/t16-,19+,20-,21+/m1/s1
InChIKeyYBADDKHQARQTBB-RCOXNQKVSA-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 C (CHEBI:227535) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Manual XrefsDatabases
58196798ChemSpider