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CHEBI:208570 - Simplicilliumtide A

ChEBI IDCHEBI:208570
ChEBI NameSimplicilliumtide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38N4O5
Net Charge0
Average Mass510.635
Monoisotopic Mass510.28422
SMILESCC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)C(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C28H38N4O5/c1-17(2)15-22(25(33)30-21-14-10-9-13-20(21)28(36)37)31-26(34)23(16-19-11-7-6-8-12-19)32(5)27(35)24(29)18(3)4/h6-14,17-18,22-24H,15-16,29H2,1-5H3,(H,30,33)(H,31,34)(H,36,37)/t22-,23+,24-/m0/s1
InChIKeyWVSUPNBMEHZSFN-VXNXHJTFSA-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 A (CHEBI:208570) is a peptide (CHEBI:16670)
IUPAC Name 
2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
Manual XrefsDatabases
58196796ChemSpider