CHEBI:214925 - Xentrivalpeptide A

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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 A
ChEBI ID CHEBI:214925
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C46H65N7O9
Net Charge 0
Average Mass 860.066
Monoisotopic Mass 859.48438
InChI InChI=1S/C46H65N7O9/c1-25(2)35(48-34(54)24-31-19-14-11-15-20-31)41(56)52-39-29(9)62-46(61)38(28(7)8)51-43(58)37(27(5)6)50-42(57)36(26(3)4)49-40(55)33-21-16-22-53(33)45(60)32(47-44(39)59)23-30-17-12-10-13-18-30/h10-15,17-20,25-29,32-33,35-39H,16,21-24H2,1-9H3,(H,47,59)(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)/t29-,32-,33+,35+,36+,37+,38+,39+/m1/s1
InChIKey NPXHCDVDSCUWFX-WAIWDIJASA-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)C(C)C)=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 A (CHEBI:214925) 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-[(2-phenylacetyl)amino]butanamide
Manual Xref Database
28665646 ChemSpider
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