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CHEBI:222089 - Anabaenopeptin SA5

ChEBI IDCHEBI:222089
ChEBI NameAnabaenopeptin SA5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H62N8O9
Net Charge0
Average Mass835.016
Monoisotopic Mass834.46398
SMILESCC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCCc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIInChI=1S/C43H62N8O9/c1-6-27(4)36(42(58)59)50-43(60)48-30-21-13-14-23-45-37(53)32(24-29-18-11-8-12-19-29)47-39(55)33(25-34(44)52)51(5)41(57)31(22-15-20-28-16-9-7-10-17-28)46-40(56)35(26(2)3)49-38(30)54/h7-12,16-19,26-27,30-33,35-36H,6,13-15,20-25H2,1-5H3,(H2,44,52)(H,45,53)(H,46,56)(H,47,55)(H,49,54)(H,58,59)(H2,48,50,60)/t27-,30-,31+,32+,33+,35+,36+/m1/s1
InChIKeyKVYLYUVJJLXIHV-VHLFBZMTSA-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 SA5 (CHEBI:222089) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S,3R)-2-[[(3S,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-7-methyl-2,5,8,11,14-pentaoxo-9-(3-phenylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid