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CHEBI:203835 - Xentrivalpeptide M

ChEBI IDCHEBI:203835
ChEBI NameXentrivalpeptide M
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H73N7O9
Net Charge0
Average Mass820.086
Monoisotopic Mass819.54698
SMILESCC(C)CCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)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/C42H73N7O9/c1-21(2)16-14-18-30(50)44-31(23(5)6)37(52)48-35-27(13)58-42(57)34(26(11)12)47-39(54)33(25(9)10)46-38(53)32(24(7)8)45-36(51)29-17-15-19-49(29)41(56)28(20-22(3)4)43-40(35)55/h21-29,31-35H,14-20H2,1-13H3,(H,43,55)(H,44,50)(H,45,51)(H,46,53)(H,47,54)(H,48,52)/t27-,28-,29+,31+,32+,33+,34+,35+/m1/s1
InChIKeyUPFLQMGRZPVKQS-XSAGLBJXSA-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 M (CHEBI:203835) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-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]amino]-1-oxobutan-2-yl]hexanamide
Manual XrefsDatabases
78440174ChemSpider