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CHEBI:202039 - Xentrivalpeptide J

ChEBI IDCHEBI:202039
ChEBI NameXentrivalpeptide J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H67N7O9
Net Charge0
Average Mass778.005
Monoisotopic Mass777.50003
SMILESCCCC(=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/C39H67N7O9/c1-13-15-27(47)41-28(20(4)5)34(49)45-32-24(12)55-39(54)31(23(10)11)44-36(51)30(22(8)9)43-35(50)29(21(6)7)42-33(48)26-16-14-17-46(26)38(53)25(18-19(2)3)40-37(32)52/h19-26,28-32H,13-18H2,1-12H3,(H,40,52)(H,41,47)(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t24-,25-,26+,28+,29+,30+,31+,32+/m1/s1
InChIKeyJVEDJMVSQSKMIY-PVPSYGHLSA-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 J (CHEBI:202039) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-(butanoylamino)-3-methyl-N-[(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]butanamide
Manual XrefsDatabases
78440121ChemSpider