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CHEBI:225250 - Nodulopeptin 917

ChEBI IDCHEBI:225250
ChEBI NameNodulopeptin 917
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H63N7O10S
Net Charge0
Average Mass918.127
Monoisotopic Mass917.43571
SMILESCC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC1=O
InChIInChI=1S/C47H63N7O10S/c1-30(2)40-44(59)50-37(24-20-31-13-7-5-8-14-31)45(60)54(3)39(25-21-32-18-22-34(55)23-19-32)43(58)49-36(26-28-65(4)64)41(56)48-27-12-11-17-35(42(57)53-40)51-47(63)52-38(46(61)62)29-33-15-9-6-10-16-33/h5-10,13-16,18-19,22-23,30,35-40,55H,11-12,17,20-21,24-29H2,1-4H3,(H,48,56)(H,49,58)(H,50,59)(H,53,57)(H,61,62)(H2,51,52,63)/t35-,36+,37+,38+,39+,40+,65?/m1/s1
InChIKeyULVLGVQLKGBBDN-HMKXOZJYSA-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 917 (CHEBI:225250) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S)-2-[[(3S,6S,9S,12S,15R)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulinylethyl)-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
29215014ChemSpider