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CHEBI:172813 - Hydroxy Ritonavir

ChEBI IDCHEBI:172813
ChEBI NameHydroxy Ritonavir
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H48N6O6S2
Net Charge0
Average Mass736.961
Monoisotopic Mass736.30768
SMILESCC(C)[C@H](NC(=O)N(C)Cc1csc(C(C)(C)O)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C37H48N6O6S2/c1-24(2)32(42-35(46)43(5)20-28-22-50-34(40-28)37(3,4)48)33(45)39-27(16-25-12-8-6-9-13-25)18-31(44)30(17-26-14-10-7-11-15-26)41-36(47)49-21-29-19-38-23-51-29/h6-15,19,22-24,27,30-32,44,48H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1
InChIKeyCLEDZMPJHBBTNZ-QJANCWQKSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Hydroxy Ritonavir (CHEBI:172813) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Manual XrefsDatabases
30778616ChemSpider
HMDB0061044HMDB
Registry NumbersSources
CAS:176655-56-4ChemIDplus