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CHEBI:204065 - Nodulapeptin B

ChEBI IDCHEBI:204065
ChEBI NameNodulapeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H63N7O12S
Net Charge0
Average Mass914.092
Monoisotopic Mass913.42554
SMILESCC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](COC(C)=O)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCS(C)=O)NC1=O)C(=O)O
InChIInChI=1S/C44H63N7O12S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-63-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(46-39(32)55)23-25-64(5)62/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61)/t27-,32+,33-,34-,35-,36-,37-,64?/m0/s1
InChIKeyZTBSRBSUQIFLBN-XAKWIWBYSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena AV1 (ncbitaxon:284707) - DOI (10.1016/s0040-4039(97)01192-1)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Nodulapeptin B (CHEBI:204065) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S,3S)-2-[[(3S,6S,9S,12S,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Manual XrefsDatabases
78442584ChemSpider