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CHEBI:136550 - 2-phenylethyl β-primeveroside

Default Structure
ChEBI IDCHEBI:136550
ChEBI Name2-phenylethyl β-primeveroside
Stars
ASCII Name2-phenylethyl beta-primeveroside
DefinitionA 6-O-(β-D-xylopyranosyl)-β-D-glucopyranoside in which the anomeric substituent is specified as 2-phenylethyl.
Last Modified15 February 2018
SubmitterKeeva
DownloadsMolfile
FormulaC19H28O10
Net Charge0
Average Mass416.423
Monoisotopic Mass416.16825
SMILESO[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1
InChIKeyZRGXCWYRIBRSQA-BMVMOQKNSA-N
Species of MetaboliteComponentSourceComments
Alangium platanifolium (ncbitaxon:60116) - PubMed (1370042)
Camellia sinensis (ncbitaxon:4442) - MetaboLights (MTBLS403)
Camellia sinensis var. sinensis (ncbitaxon:542762) leaf (BTO:0000713) PubMed (7522061)
Jasminum sambac (ncbitaxon:660624) - PubMed (7539643)
Roles Classification
Biological Role:
Camellia sinensis metabolite  Any plant metabolite that is produced by Camellia sinensis.
ChEBI Ontology
Outgoing Relation(s)
2-phenylethyl β-primeveroside (CHEBI:136550) has functional parent 2-phenylethanol (CHEBI:49000)
2-phenylethyl β-primeveroside (CHEBI:136550) has role Camellia sinensis metabolite (CHEBI:140160)
2-phenylethyl β-primeveroside (CHEBI:136550) is a 6-O-(β-D-xylopyranosyl)-β-D-glucopyranoside (CHEBI:2220)
IUPAC Names 
2-phenylethyl 6-O-β-D-xylopyranosyl-β-D-glucopyranoside
2-phenylethyl β-D-xylopyranosyl-(1→6)-β-D-glucopyranoside
Synonyms  Source
2-Phenylethyl beta-primeverosideHMDB
2-phenylethyl β-D-xylosyl-(1→6)-β-D-glucosideChEBI
PaxgpHMDB
Phenethyl alcohol xylopyranosyl-(1-6)-glucopyranosideHMDB
phenethyl β-D-xylosyl-(1→6)-β-D-glucosideChEBI
β-D-Xyl-(1→6)-β-D-Glc-OCH2CH2PhChEBI
Manual XrefsDatabases
HMDB0041274HMDB
Registry NumbersSources
Reaxys:4212291Reaxys
CAS:129932-48-5ChemIDplus
Citations