EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:222108 - Anabaenopeptin SA8

ChEBI IDCHEBI:222108
ChEBI NameAnabaenopeptin SA8
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H66N8O9
Net Charge0
Average Mass863.070
Monoisotopic Mass862.49528
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](CCCCc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)NC1=O)C(=O)O
InChIInChI=1S/C45H66N8O9/c1-6-28(3)37-42(58)48-33(24-15-14-20-30-18-10-8-11-19-30)43(59)53(5)35(27-36(46)54)41(57)49-34(26-31-21-12-9-13-22-31)39(55)47-25-17-16-23-32(40(56)51-37)50-45(62)52-38(44(60)61)29(4)7-2/h8-13,18-19,21-22,28-29,32-35,37-38H,6-7,14-17,20,23-27H2,1-5H3,(H2,46,54)(H,47,55)(H,48,58)(H,49,57)(H,51,56)(H,60,61)(H2,50,52,62)/t28-,29+,32+,33-,34-,35-,37+,38-/m0/s1
InChIKeyJLWBGMDBXPZRMZ-USASGOJWSA-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 SA8 (CHEBI:222108) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S,3R)-2-[[(3S,6S,9S,12R,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2S)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-9-(4-phenylbutyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid