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CHEBI:222065 - Anabaenopeptin SA13

ChEBI IDCHEBI:222065
ChEBI NameAnabaenopeptin SA13
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H57N7O11
Net Charge0
Average Mass859.978
Monoisotopic Mass859.41161
SMILESCC(C)[C@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C44H57N7O11/c1-26(2)37-41(58)46-33(21-16-27-12-17-30(53)18-13-27)42(59)51(3)36(25-52)40(57)47-34(23-28-9-5-4-6-10-28)38(55)45-22-8-7-11-32(39(56)50-37)48-44(62)49-35(43(60)61)24-29-14-19-31(54)20-15-29/h4-6,9-10,12-15,17-20,26,32-37,52-54H,7-8,11,16,21-25H2,1-3H3,(H,45,55)(H,46,58)(H,47,57)(H,50,56)(H,60,61)(H2,48,49,62)/t32-,33+,34+,35+,36+,37-/m1/s1
InChIKeyCLWDXSBJHCGWOQ-OBWIRWOGSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (27604544)
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 SA13 (CHEBI:222065) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-2-[[(3S,6S,9S,12R,15R)-3-benzyl-6-(hydroxymethyl)-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid