CHEBI:210034 - Xentrivalpeptide G

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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 G
ChEBI ID CHEBI:210034
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H69N7O9
Net Charge 0
Average Mass 840.076
Monoisotopic Mass 839.51568
InChI InChI=1S/C44H69N7O9/c1-11-12-14-21-32(52)46-33(24(2)3)39(54)50-37-28(10)60-44(59)36(27(8)9)49-41(56)35(26(6)7)48-40(55)34(25(4)5)47-38(53)31-20-17-22-51(31)43(58)30(45-42(37)57)23-29-18-15-13-16-19-29/h13,15-16,18-19,24-28,30-31,33-37H,11-12,14,17,20-23H2,1-10H3,(H,45,57)(H,46,52)(H,47,53)(H,48,55)(H,49,56)(H,50,54)/t28-,30-,31+,33+,34+,35+,36+,37+/m1/s1
InChIKey BYVHKWDZPAJYCQ-RXKQDGNHSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCCCC)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)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 G (CHEBI:210034) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
Manual Xref Database
78440354 ChemSpider
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