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CHEBI:202735 - Simplicilliumtide B

ChEBI IDCHEBI:202735
ChEBI NameSimplicilliumtide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38N4O5
Net Charge0
Average Mass510.635
Monoisotopic Mass510.28422
SMILESCC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)Nc1ccccc1C(=O)O)C(C)C
InChIInChI=1S/C28H38N4O5/c1-6-18(4)23(29)27(35)32(5)22(16-19-12-8-7-9-13-19)25(33)31-24(17(2)3)26(34)30-21-15-11-10-14-20(21)28(36)37/h7-15,17-18,22-24H,6,16,29H2,1-5H3,(H,30,34)(H,31,33)(H,36,37)/t18-,22-,23+,24+/m1/s1
InChIKeyXTDZXTPSBXVWFR-LKDDOFHYSA-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 B (CHEBI:202735) is a peptide (CHEBI:16670)
IUPAC Name 
2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]benzoic acid
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