CHEBI:217574 - Xentrivalpeptide Q

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 Q
ChEBI ID CHEBI:217574
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H56N6O8
Net Charge 0
Average Mass 760.933
Monoisotopic Mass 760.41596
InChI InChI=1S/C41H56N6O8/c1-23(2)32(43-31(48)22-28-17-12-9-13-18-28)37(50)46-35-26(7)55-41(54)34(25(5)6)45-38(51)33(24(3)4)44-36(49)30-19-14-20-47(30)40(53)29(42-39(35)52)21-27-15-10-8-11-16-27/h8-13,15-18,23-26,29-30,32-35H,14,19-22H2,1-7H3,(H,42,52)(H,43,48)(H,44,49)(H,45,51)(H,46,50)/t26-,29-,30+,32+,33+,34+,35+/m1/s1
InChIKey YWUBVNCUPVUHIM-XUVVMBSTSA-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)N3CCC[C@H]3C(N[C@H](C(N[C@H]1C(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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Xentrivalpeptide Q (CHEBI:217574) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(3R,6S,7R,10S,13S,16S)-3-benzyl-7-methyl-2,5,9,12,15-pentaoxo-10,13-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
Manual Xref Database
78440499 ChemSpider
View more database links