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CHEBI:222071 - Anabaenopeptin SA2

ChEBI IDCHEBI:222071
ChEBI NameAnabaenopeptin SA2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H60N10O10
Net Charge0
Average Mass852.991
Monoisotopic Mass852.44939
SMILESCC(C)[C@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)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/C41H60N10O10/c1-24(2)33-37(57)46-29(19-16-25-14-17-27(53)18-15-25)38(58)51(3)32(23-52)36(56)47-31(22-26-10-5-4-6-11-26)34(54)44-20-8-7-12-28(35(55)50-33)48-41(61)49-30(39(59)60)13-9-21-45-40(42)43/h4-6,10-11,14-15,17-18,24,28-33,52-53H,7-9,12-13,16,19-23H2,1-3H3,(H,44,54)(H,46,57)(H,47,56)(H,50,55)(H,59,60)(H4,42,43,45)(H2,48,49,61)/t28-,29+,30+,31+,32+,33-/m1/s1
InChIKeyPJTXWCPGHAECAE-OCHARGQUSA-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 SA2 (CHEBI:222071) 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]-5-(diaminomethylideneamino)pentanoic acid