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CHEBI:176271 - Nummularine A

ChEBI IDCHEBI:176271
ChEBI NameNummularine A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H49N5O6
Net Charge0
Average Mass647.817
Monoisotopic Mass647.36828
SMILESCCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC)Oc2ccc(OC)c(c2)/C=C/NC1=O
InChIInChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15+
InChIKeyBZZQDUJJXJCFBF-BMRADRMJSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Nummularine A (CHEBI:176271) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
N-[1-[(13E)-10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(methylamino)-3-phenylpropanamide
Manual XrefsDatabases
35032854ChemSpider
HMDB0029336HMDB