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CHEBI:223396 - Oscillamide B

ChEBI IDCHEBI:223396
ChEBI NameOscillamide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H60N10O9S
Net Charge0
Average Mass869.059
Monoisotopic Mass868.42654
SMILESCSCC[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)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/C41H60N10O9S/c1-25-34(53)48-33(24-27-10-5-4-6-11-27)35(54)44-21-8-7-12-29(49-41(60)50-32(39(58)59)13-9-22-45-40(42)43)36(55)46-30(20-23-61-3)37(56)47-31(38(57)51(25)2)19-16-26-14-17-28(52)18-15-26/h4-6,10-11,14-15,17-18,25,29-33,52H,7-9,12-13,16,19-24H2,1-3H3,(H,44,54)(H,46,55)(H,47,56)(H,48,53)(H,58,59)(H4,42,43,45)(H2,49,50,60)/t25-,29+,30-,31-,32-,33-/m0/s1
InChIKeyGGWYPJGDZASPSW-APNXPRSCSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - DOI (10.1021/np0005356)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Oscillamide B (CHEBI:223396) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-(2-methylsulanylethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Manual XrefsDatabases
9084358ChemSpider