CHEBI:198045 - Xentrivalpeptide O

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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 O
ChEBI ID CHEBI:198045
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C45H63N7O9
Net Charge 0
Average Mass 846.039
Monoisotopic Mass 845.46873
InChI InChI=1S/C45H63N7O9/c1-9-31-39(54)50-37(27(6)7)45(60)61-28(8)38(51-42(57)35(25(2)3)48-34(53)24-30-19-14-11-15-20-30)43(58)47-32(23-29-17-12-10-13-18-29)44(59)52-22-16-21-33(52)40(55)49-36(26(4)5)41(56)46-31/h10-15,17-20,25-28,31-33,35-38H,9,16,21-24H2,1-8H3,(H,46,56)(H,47,58)(H,48,53)(H,49,55)(H,50,54)(H,51,57)/t28-,31+,32-,33+,35+,36+,37+,38+/m1/s1
InChIKey YFSBYLFQCDVKEG-JKZXPFHFSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CC2=CC=CC=C2)C(C)C)C(=O)N[C@@H](C(=O)N3[C@@H](CCC3)C(N[C@H](C(N[C@H](C(N[C@H]1C(C)C)=O)CC)=O)C(C)C)=O)CC4=CC=CC=C4)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 O (CHEBI:198045) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-13-ethyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
Manual Xref Database
78439990 ChemSpider
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