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CHEBI:199916 - Xentrivalpeptide N

ChEBI IDCHEBI:199916
ChEBI NameXentrivalpeptide N
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H67N7O9
Net Charge0
Average Mass874.093
Monoisotopic Mass873.50003
SMILESCCC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C47H67N7O9/c1-10-29(8)39-44(59)51-38(28(6)7)47(62)63-30(9)40(53-42(57)36(26(2)3)49-35(55)25-32-20-15-12-16-21-32)45(60)48-33(24-31-18-13-11-14-19-31)46(61)54-23-17-22-34(54)41(56)50-37(27(4)5)43(58)52-39/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,59)(H,52,58)(H,53,57)/t29?,30-,33-,34+,36+,37+,38+,39+,40+/m1/s1
InChIKeyZEHNAAMWUGMSJI-DKTBIUJPSA-N
Species of MetaboliteComponentSourceComments
Xenorhabdus (ncbitaxon:626) - PubMed (23025386)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Xentrivalpeptide N (CHEBI:199916) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-13-butan-2-yl-7-methyl-2,5,9,12,15,18-hexaoxo-10,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
Manual XrefsDatabases
78440062ChemSpider