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CHEBI:227047 - Xentrivalpeptide F

ChEBI IDCHEBI:227047
ChEBI NameXentrivalpeptide F
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H71N7O9
Net Charge0
Average Mass854.103
Monoisotopic Mass853.53133
SMILESCC(C)CCCC(=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/C45H71N7O9/c1-24(2)17-15-21-33(53)47-34(25(3)4)40(55)51-38-29(11)61-45(60)37(28(9)10)50-42(57)36(27(7)8)49-41(56)35(26(5)6)48-39(54)32-20-16-22-52(32)44(59)31(46-43(38)58)23-30-18-13-12-14-19-30/h12-14,18-19,24-29,31-32,34-38H,15-17,20-23H2,1-11H3,(H,46,58)(H,47,53)(H,48,54)(H,49,56)(H,50,57)(H,51,55)/t29-,31-,32+,34+,35+,36+,37+,38+/m1/s1
InChIKeyZPLMPVSJVKUFNB-BEGJXHBLSA-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 F (CHEBI:227047) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
Manual XrefsDatabases
78440328ChemSpider