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CHEBI:197579 - Xentrivalpeptide C

ChEBI IDCHEBI:197579
ChEBI NameXentrivalpeptide C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H63N7O9
Net Charge0
Average Mass797.995
Monoisotopic Mass797.46873
SMILESCCC(=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/C41H63N7O9/c1-11-29(49)43-30(21(2)3)36(51)47-34-25(10)57-41(56)33(24(8)9)46-38(53)32(23(6)7)45-37(52)31(22(4)5)44-35(50)28-18-15-19-48(28)40(55)27(42-39(34)54)20-26-16-13-12-14-17-26/h12-14,16-17,21-25,27-28,30-34H,11,15,18-20H2,1-10H3,(H,42,54)(H,43,49)(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t25-,27-,28+,30+,31+,32+,33+,34+/m1/s1
InChIKeyJIBJPLBMCAMJJA-FEICEOPKSA-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 C (CHEBI:197579) 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]-3-methyl-2-(propanoylamino)butanamide
Manual XrefsDatabases
78439978ChemSpider