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CHEBI:221379 - Anabaenopeptin 850

ChEBI IDCHEBI:221379
ChEBI NameAnabaenopeptin 850
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H63N9O9
Net Charge0
Average Mass850.031
Monoisotopic Mass849.47487
SMILESCCC(C)C1NC(=O)C(NC(=O)NC(CCCCN)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)N(C)C(=O)C(CCc2ccccc2)NC1=O
InChIInChI=1S/C43H63N9O9/c1-4-27(2)36-40(57)47-31(22-21-28-15-7-5-8-16-28)41(58)52(3)34(26-35(45)53)39(56)48-33(25-29-17-9-6-10-18-29)37(54)46-24-14-12-19-30(38(55)51-36)49-43(61)50-32(42(59)60)20-11-13-23-44/h5-10,15-18,27,30-34,36H,4,11-14,19-26,44H2,1-3H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,56)(H,51,55)(H,59,60)(H2,49,50,61)
InChIKeyPKSSHNFKYXYKNH-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 850 (CHEBI:221379) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
6-amino-2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]hexanoic acid