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CHEBI:222058 - Anabaenopeptin SA12

ChEBI IDCHEBI:222058
ChEBI NameAnabaenopeptin SA12
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H57N7O10
Net Charge0
Average Mass843.979
Monoisotopic Mass843.41669
SMILESCC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C44H57N7O10/c1-27(2)38-41(57)47-35(23-17-29-14-20-32(53)21-15-29)42(58)51(3)26-37(54)46-34(22-16-28-12-18-31(52)19-13-28)39(55)45-24-8-7-11-33(40(56)50-38)48-44(61)49-36(43(59)60)25-30-9-5-4-6-10-30/h4-6,9-10,12-15,18-21,27,33-36,38,52-53H,7-8,11,16-17,22-26H2,1-3H3,(H,45,55)(H,46,54)(H,47,57)(H,50,56)(H,59,60)(H2,48,49,61)/t33-,34+,35+,36+,38+/m1/s1
InChIKeyAKTQIVLQGNQCFP-BEJGRMFCSA-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 SA12 (CHEBI:222058) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-2-[[(3S,9S,12S,15R)-3,9-bis[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-phenylpropanoic acid