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CHEBI:219202 - Nodulopeptin 899

ChEBI IDCHEBI:219202
ChEBI NameNodulopeptin 899
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H61N7O11
Net Charge0
Average Mass900.043
Monoisotopic Mass899.44291
SMILESCC(=O)OC[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC1=O
InChIInChI=1S/C47H61N7O11/c1-29(2)40-44(60)49-36(24-20-31-13-7-5-8-14-31)45(61)54(4)39(25-21-32-18-22-34(56)23-19-32)43(59)50-38(28-65-30(3)55)41(57)48-26-12-11-17-35(42(58)53-40)51-47(64)52-37(46(62)63)27-33-15-9-6-10-16-33/h5-10,13-16,18-19,22-23,29,35-40,56H,11-12,17,20-21,24-28H2,1-4H3,(H,48,57)(H,49,60)(H,50,59)(H,53,58)(H,62,63)(H2,51,52,64)/t35-,36+,37+,38+,39+,40+/m1/s1
InChIKeyGGPBHVWOLIWSOQ-YZPZITCLSA-N
Species of MetaboliteComponentSourceComments
Nodularia (ncbitaxon:159191) - DOI (10.1016/j.tet.2011.11.056)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Nodulopeptin 899 (CHEBI:219202) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S)-2-[[(3S,6S,9S,12S,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Manual XrefsDatabases
29215015ChemSpider