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CHEBI:188651 - Retosiban

ChEBI IDCHEBI:188651
ChEBI NameRetosiban
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H34N4O5
Net Charge0
Average Mass494.592
Monoisotopic Mass494.25292
SMILES[H][C@]1(C2Cc3ccccc3C2)NC(=O)[C@@]([H])([C@@H](C)CC)N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C1=O
InChIInChI=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
InChIKeyPLVGDGRBPMVYPB-FDUHJNRSSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
9515833ChemSpider
D08986KEGG DRUG
DB11818DrugBank
NU2PDBeChem
Registry NumbersSources
CAS:820957-38-8ChemIDplus