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CHEBI:189987 - 3-Hydroxynevirapine glucuronide

ChEBI IDCHEBI:189987
ChEBI Name3-Hydroxynevirapine glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H22N4O8
Net Charge0
Average Mass458.427
Monoisotopic Mass458.14376
SMILESCc1c(O)cnc2c1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2C1CC1
InChIInChI=1S/C21H22N4O8/c1-8-11(26)7-23-18-12(8)24-19(10-3-2-6-22-17(10)25(18)9-4-5-9)33-21-15(29)13(27)14(28)16(32-21)20(30)31/h2-3,6-7,9,13-16,21,26-29H,4-5H2,1H3,(H,30,31)/t13-,14-,15+,16-,21?/m0/s1
InChIKeyGDAAYOYNGMRKSI-IQSUWLOCSA-N
Species of MetaboliteComponentSourceComments
marine plankton environmental sample (ncbitaxon:632957) endometabolome MetaboLights (MTBLS3038)
ChEBI Ontology
Outgoing Relation(s)
3-Hydroxynevirapine glucuronide (CHEBI:189987) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R)-6-[(2-cyclopropyl-6-hydroxy-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
35031776ChemSpider
HMDB0060743HMDB