CHEBI:172813 - Hydroxy Ritonavir

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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 Hydroxy Ritonavir
ChEBI ID CHEBI:172813
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H48N6O6S2
Net Charge 0
Average Mass 736.950
Monoisotopic Mass 736.30768
InChI InChI=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
InChIKey CLEDZMPJHBBTNZ-QJANCWQKSA-N
SMILES S1C(=NC(CN(C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](O)[C@@H](NC(OCC=2SC=NC2)=O)CC3=CC=CC=C3)CC4=CC=CC=C4)C)=C1)C(O)(C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
30778616 ChemSpider
HMDB0061044 HMDB
View more database links
Registry Number Type Source
176655-56-4 CAS Registry Number ChemIDplus