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CHEBI:204742 - Xentrivalpeptide B

ChEBI IDCHEBI:204742
ChEBI NameXentrivalpeptide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H61N7O9
Net Charge0
Average Mass783.968
Monoisotopic Mass783.45308
SMILESCC(=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/C40H61N7O9/c1-20(2)29(41-25(10)48)35(50)46-33-24(9)56-40(55)32(23(7)8)45-37(52)31(22(5)6)44-36(51)30(21(3)4)43-34(49)28-17-14-18-47(28)39(54)27(42-38(33)53)19-26-15-12-11-13-16-26/h11-13,15-16,20-24,27-33H,14,17-19H2,1-10H3,(H,41,48)(H,42,53)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t24-,27-,28+,29+,30+,31+,32+,33+/m1/s1
InChIKeyLIXPOXGBVBZJEY-SGFWYWRKSA-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 B (CHEBI:204742) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-acetamido-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]-3-methylbutanamide
Manual XrefsDatabases
78440196ChemSpider