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CHEBI:221395 - Anabaenopeptin 802

ChEBI IDCHEBI:221395
ChEBI NameAnabaenopeptin 802
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H58N8O8
Net Charge0
Average Mass802.974
Monoisotopic Mass802.43776
SMILESCCC(C)C1NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(Cc2cnc3ccccc23)NC1=O
InChIInChI=1S/C42H58N8O8/c1-7-25(4)35-39(54)46-33(22-28-23-44-30-18-12-11-17-29(28)30)40(55)50(6)26(5)36(51)45-32(21-27-15-9-8-10-16-27)37(52)43-20-14-13-19-31(38(53)48-35)47-42(58)49-34(24(2)3)41(56)57/h8-12,15-18,23-26,31-35,44H,7,13-14,19-22H2,1-6H3,(H,43,52)(H,45,51)(H,46,54)(H,48,53)(H,56,57)(H2,47,49,58)
InChIKeyFMXKKRVABMYCJR-UHFFFAOYSA-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)
Anabaenopeptin 802 (CHEBI:221395) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3-benzyl-12-butan-2-yl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid