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CHEBI:221373 - Anabaenopeptin 848

Default Structure
ChEBI IDCHEBI:221373
ChEBI NameAnabaenopeptin 848
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H64N8O9
Net Charge0
Average Mass849.043
Monoisotopic Mass848.47963
SMILESCCC(C)C1NC(=O)C(NC(=O)NC(CC(C)C)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)N(C)C(=O)C(CCc2ccccc2)N(C)C1=O
InChIInChI=1S/C44H64N8O9/c1-7-28(4)37-42(58)51(5)34(22-21-29-16-10-8-11-17-29)41(57)52(6)35(26-36(45)53)40(56)47-32(25-30-18-12-9-13-19-30)38(54)46-23-15-14-20-31(39(55)50-37)48-44(61)49-33(43(59)60)24-27(2)3/h8-13,16-19,27-28,31-35,37H,7,14-15,20-26H2,1-6H3,(H2,45,53)(H,46,54)(H,47,56)(H,50,55)(H,59,60)(H2,48,49,61)
InChIKeyCJKWSQVHLFUWJD-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 848 (CHEBI:221373) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid