CHEBI:188651 - Retosiban

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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 Retosiban
ChEBI ID CHEBI:188651
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H34N4O5
Net Charge 0
Average Mass 494.592
Monoisotopic Mass 494.25292
InChI InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
InChIKey PLVGDGRBPMVYPB-FDUHJNRSSA-N
SMILES O=C1N([C@]([C@H](CC)C)(C(=O)N[C@@]1(C2CC=3C(C2)=CC=CC3)[H])[H])[C@@H](C(=O)N4CCOCC4)C=5N=C(OC5)C
Metabolite of Species Details
Phyllostachys violascens (NCBI:txid1903417) Found in stem (BTO:0001300). of strain Phyllostachys violascens cv. Viridisulcata See: MetaboLights Study
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 Retosiban (CHEBI:188651) is a dipeptide (CHEBI:46761)
IUPAC Name
(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
Manual Xrefs Databases
9515833 ChemSpider
D08986 KEGG DRUG
DB11818 KEGG DRUG
NU2 PDBeChem
View more database links
Registry Number Type Source
820957-38-8 CAS Registry Number ChemIDplus