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CHEBI:198557 - Anabaenopeptin HU892

ChEBI IDCHEBI:198557
ChEBI NameAnabaenopeptin HU892
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H68N10O9
Net Charge0
Average Mass893.100
Monoisotopic Mass892.51707
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC1=O
InChIInChI=1S/C45H68N10O9/c1-6-28(4)37-40(59)48-25-11-10-15-32(51-45(64)52-34(43(62)63)16-12-26-49-44(46)47)38(57)53-36(27(2)3)41(60)50-33(23-19-29-13-8-7-9-14-29)42(61)55(5)35(39(58)54-37)24-20-30-17-21-31(56)22-18-30/h7-9,13-14,17-18,21-22,27-28,32-37,56H,6,10-12,15-16,19-20,23-26H2,1-5H3,(H,48,59)(H,50,60)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,49)(H2,51,52,64)/t28-,32+,33-,34-,35-,36-,37-/m0/s1
InChIKeyZAPKLLKIVMKJFJ-RCYTZTELSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (19650639)
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 HU892 (CHEBI:198557) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
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78436372ChemSpider