CHEBI:202039 - Xentrivalpeptide J

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 J
ChEBI ID CHEBI:202039
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H67N7O9
Net Charge 0
Average Mass 778.005
Monoisotopic Mass 777.50003
InChI InChI=1S/C39H67N7O9/c1-13-15-27(47)41-28(20(4)5)34(49)45-32-24(12)55-39(54)31(23(10)11)44-36(51)30(22(8)9)43-35(50)29(21(6)7)42-33(48)26-16-14-17-46(26)38(53)25(18-19(2)3)40-37(32)52/h19-26,28-32H,13-18H2,1-12H3,(H,40,52)(H,41,47)(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t24-,25-,26+,28+,29+,30+,31+,32+/m1/s1
InChIKey JVEDJMVSQSKMIY-PVPSYGHLSA-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)C(C)C)=O)C(C)C)=O)CC(C)C)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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Xentrivalpeptide J (CHEBI:202039) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-2-(butanoylamino)-3-methyl-N-[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-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]butanamide
Manual Xref Database
78440121 ChemSpider
View more database links