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CHEBI:200868 - Anabaenopeptin MM850

ChEBI IDCHEBI:200868
ChEBI NameAnabaenopeptin MM850
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H62N10O9
Net Charge0
Average Mass851.019
Monoisotopic Mass850.47012
SMILESCOC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C42H62N10O9/c1-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(60)50-32(40(59)61-5)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,9-11,14-15,18,21-24H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H4,43,44,46)(H2,49,50,60)/t26-,30+,31-,32-,33-,34-/m0/s1
InChIKeyGNKSRNVMNRVEML-NCUXDPMLSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1016/j.tet.2010.09.067)
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 MM850 (CHEBI:200868) is a oligopeptide (CHEBI:25676)
IUPAC Name 
methyl (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[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]-5-(diaminomethylideneamino)pentanoate
Manual XrefsDatabases
78436687ChemSpider