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CHEBI:198415 - Anabaenopeptin A

ChEBI IDCHEBI:198415
ChEBI NameAnabaenopeptin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H57N7O10
Net Charge0
Average Mass843.979
Monoisotopic Mass843.41669
SMILESCC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C44H57N7O10/c1-26(2)37-41(57)46-34(22-17-28-13-18-31(52)19-14-28)42(58)51(4)27(3)38(54)47-35(24-29-10-6-5-7-11-29)39(55)45-23-9-8-12-33(40(56)50-37)48-44(61)49-36(43(59)60)25-30-15-20-32(53)21-16-30/h5-7,10-11,13-16,18-21,26-27,33-37,52-53H,8-9,12,17,22-25H2,1-4H3,(H,45,55)(H,46,57)(H,47,54)(H,50,56)(H,59,60)(H2,48,49,61)/t27-,33+,34-,35-,36-,37-/m0/s1
InChIKeyJWVKNHDSRADFFA-IFWSNWNESA-N
Species of MetaboliteComponentSourceComments
Anabaena (ncbitaxon:1163) - DOI (10.1016/0040-4039(95)00073-l)
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 A (CHEBI:198415) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Manual XrefsDatabases
8593524ChemSpider