EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:221353 - Anabaenopeptin 857

ChEBI IDCHEBI:221353
ChEBI NameAnabaenopeptin 857
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H59N7O10
Net Charge0
Average Mass858.006
Monoisotopic Mass857.43234
SMILESCC(C)C1NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC(=O)C(CCc2ccc(O)cc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C45H59N7O10/c1-27(2)38-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(4)28(3)39(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,27-28,34-38,53-54H,8-9,12,17-18,23-26H2,1-4H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)
InChIKeyPQJHPAGXPOIKTA-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 857 (CHEBI:221353) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid