EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:198045 - Xentrivalpeptide O

ChEBI IDCHEBI:198045
ChEBI NameXentrivalpeptide O
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H63N7O9
Net Charge0
Average Mass846.039
Monoisotopic Mass845.46873
SMILESCC[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/C45H63N7O9/c1-9-31-39(54)50-37(27(6)7)45(60)61-28(8)38(51-42(57)35(25(2)3)48-34(53)24-30-19-14-11-15-20-30)43(58)47-32(23-29-17-12-10-13-18-29)44(59)52-22-16-21-33(52)40(55)49-36(26(4)5)41(56)46-31/h10-15,17-20,25-28,31-33,35-38H,9,16,21-24H2,1-8H3,(H,46,56)(H,47,58)(H,48,53)(H,49,55)(H,50,54)(H,51,57)/t28-,31+,32-,33+,35+,36+,37+,38+/m1/s1
InChIKeyYFSBYLFQCDVKEG-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 O (CHEBI:198045) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-13-ethyl-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
78439990ChemSpider