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CHEBI:223189 - Xentrivalpeptide H

ChEBI IDCHEBI:223189
ChEBI NameXentrivalpeptide H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H63N7O9
Net Charge0
Average Mass846.039
Monoisotopic Mass845.46873
SMILESCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C45H63N7O9/c1-9-31(46-34(53)24-30-19-14-11-15-20-30)39(54)51-38-28(8)61-45(60)37(27(6)7)50-42(57)36(26(4)5)49-41(56)35(25(2)3)48-40(55)33-21-16-22-52(33)44(59)32(47-43(38)58)23-29-17-12-10-13-18-29/h10-15,17-20,25-28,31-33,35-38H,9,16,21-24H2,1-8H3,(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H,51,54)/t28-,31+,32-,33+,35+,36+,37+,38+/m1/s1
InChIKeyJACMSICGJTWEIY-JKZXPFHFSA-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 H (CHEBI:223189) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[(2-phenylacetyl)amino]butanamide
Manual XrefsDatabases
78440297ChemSpider