CHEBI:216856 - Xentrivalpeptide E

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Xentrivalpeptide E
ChEBI ID CHEBI:216856
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H67N7O9
Net Charge 0
Average Mass 826.049
Monoisotopic Mass 825.50003
InChI InChI=1S/C43H67N7O9/c1-22(2)20-31(51)45-32(23(3)4)38(53)49-36-27(11)59-43(58)35(26(9)10)48-40(55)34(25(7)8)47-39(54)33(24(5)6)46-37(52)30-18-15-19-50(30)42(57)29(44-41(36)56)21-28-16-13-12-14-17-28/h12-14,16-17,22-27,29-30,32-36H,15,18-21H2,1-11H3,(H,44,56)(H,45,51)(H,46,52)(H,47,54)(H,48,55)(H,49,53)/t27-,29-,30+,32+,33+,34+,35+,36+/m1/s1
InChIKey YBQOZZHZAJCTLD-STDQDTGYSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](C(=O)N2[C@@H](CCC2)C(N[C@H](C(N[C@H](C(N[C@H]1C(C)C)=O)C(C)C)=O)C(C)C)=O)CC3=CC=CC=C3)C
Metabolite of Species Details
Xenorhabdus (NCBI:txid626) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing Xentrivalpeptide E (CHEBI:216856) 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-(3-methylbutanoylamino)butanamide
Manual Xref Database
78440497 ChemSpider
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