EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:203598 - Xentrivalpeptide D

ChEBI IDCHEBI:203598
ChEBI NameXentrivalpeptide D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H65N7O9
Net Charge0
Average Mass812.022
Monoisotopic Mass811.48438
SMILESCCCC(=O)N[C@H](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)C(C)C
InChIInChI=1S/C42H65N7O9/c1-11-16-30(50)44-31(22(2)3)37(52)48-35-26(10)58-42(57)34(25(8)9)47-39(54)33(24(6)7)46-38(53)32(23(4)5)45-36(51)29-19-15-20-49(29)41(56)28(43-40(35)55)21-27-17-13-12-14-18-27/h12-14,17-18,22-26,28-29,31-35H,11,15-16,19-21H2,1-10H3,(H,43,55)(H,44,50)(H,45,51)(H,46,53)(H,47,54)(H,48,52)/t26-,28-,29+,31+,32+,33+,34+,35+/m1/s1
InChIKeyITHVGOYCXWIZMQ-DJFTVNPESA-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 D (CHEBI:203598) 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-(butanoylamino)-3-methylbutanamide
Manual XrefsDatabases
78440166ChemSpider