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CHEBI:202098 - Anabaenopeptin E

ChEBI IDCHEBI:202098
ChEBI NameAnabaenopeptin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H62N10O9
Net Charge0
Average Mass851.019
Monoisotopic Mass850.47012
SMILESCc1cc(CC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C2=O)ccc1O
InChIInChI=1S/C42H62N10O9/c1-24(2)34-38(57)47-30(18-16-28-17-19-33(53)25(3)22-28)39(58)52(5)26(4)35(54)48-32(23-27-12-7-6-8-13-27)36(55)45-20-10-9-14-29(37(56)51-34)49-42(61)50-31(40(59)60)15-11-21-46-41(43)44/h6-8,12-13,17,19,22,24,26,29-32,34,53H,9-11,14-16,18,20-21,23H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t26-,29+,30-,31+,32-,34-/m0/s1
InChIKeyBSKBLBJGHGFEGG-QNPMSKHESA-N
Species of MetaboliteComponentSourceComments
Planktothrix agardhii NIES-204 (ncbitaxon:282423) - DOI (10.1021/np960597p)
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 E (CHEBI:202098) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Manual XrefsDatabases
78436814ChemSpider