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CHEBI:223164 - Anabaenopeptin T

ChEBI IDCHEBI:223164
ChEBI NameAnabaenopeptin T
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SubmitterMetaboLights
DownloadsMolfile
FormulaC45H67N7O10
Net Charge0
Average Mass866.070
Monoisotopic Mass865.49494
SMILESCC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIInChI=1S/C45H67N7O10/c1-8-27(5)37-41(57)46-25-11-10-12-33(48-45(62)51-38(44(60)61)28(6)9-2)39(55)49-36(26(3)4)42(58)47-34(23-17-29-13-19-31(53)20-14-29)43(59)52(7)35(40(56)50-37)24-18-30-15-21-32(54)22-16-30/h13-16,19-22,26-28,33-38,53-54H,8-12,17-18,23-25H2,1-7H3,(H,46,57)(H,47,58)(H,49,55)(H,50,56)(H,60,61)(H2,48,51,62)/t27-,28-,33+,34-,35-,36-,37-,38-/m0/s1
InChIKeyVYPFYBBXIZBMND-KUIUNYDASA-N
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 T (CHEBI:223164) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S,3S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-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-methylpentanoic acid
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23326388ChemSpider