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CHEBI:221494 - Anabaenopeptin 931

ChEBI IDCHEBI:221494
ChEBI NameAnabaenopeptin 931
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H65N7O11S2
Net Charge0
Average Mass932.176
Monoisotopic Mass931.41835
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(CCS(C)=O)NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(CCS(C)=O)NC1=O)C(=O)O
InChIInChI=1S/C44H65N7O11S2/c1-6-28(2)37(43(58)59)50-44(60)49-32-14-10-11-25-45-38(53)33(23-26-63(4)61)47-41(56)36(22-18-30-15-19-31(52)20-16-30)51(3)42(57)35(21-17-29-12-8-7-9-13-29)48-40(55)34(46-39(32)54)24-27-64(5)62/h7-9,12-13,15-16,19-20,28,32-37,52H,6,10-11,14,17-18,21-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,56)(H,48,55)(H,58,59)(H2,49,50,60)
InChIKeyKYTSBJZZBMUXDA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - PubMed (26729139)
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 931 (CHEBI:221494) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid