CHEBI:202768 - Xentrivalpeptide P

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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 P
ChEBI ID CHEBI:202768
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H63N7O9
Net Charge 0
Average Mass 797.995
Monoisotopic Mass 797.46873
InChI InChI=1S/C41H63N7O9/c1-10-16-30(49)44-31(22(3)4)38(53)47-34-25(9)57-41(56)33(24(7)8)46-35(50)27(11-2)42-37(52)32(23(5)6)45-36(51)29-19-15-20-48(29)40(55)28(43-39(34)54)21-26-17-13-12-14-18-26/h12-14,17-18,22-25,27-29,31-34H,10-11,15-16,19-21H2,1-9H3,(H,42,52)(H,43,54)(H,44,49)(H,45,51)(H,46,50)(H,47,53)/t25-,27+,28-,29+,31+,32+,33+,34+/m1/s1
InChIKey GWDFNWGLIREUSJ-RZFJHHCXSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCC)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)CC)=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 P (CHEBI:202768) 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]-2-(butanoylamino)-3-methylbutanamide
Manual Xref Database
78440142 ChemSpider
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