EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:172579 - 4-Hydroxybenzyl isothiocyanate 4''-acetylrhamnoside

ChEBI IDCHEBI:172579
ChEBI Name4-Hydroxybenzyl isothiocyanate 4''-acetylrhamnoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H19NO6S
Net Charge0
Average Mass353.396
Monoisotopic Mass353.09331
SMILESCC(=O)OC1C(C)OC(Oc2ccc(CN=C=S)cc2)C(O)C1O
InChIInChI=1S/C16H19NO6S/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3
InChIKeyWVUZLAMBBZISKM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
4-Hydroxybenzyl isothiocyanate 4''-acetylrhamnoside (CHEBI:172579) is a glycoside (CHEBI:24400)
IUPAC Name 
[4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl] acetate
Manual XrefsDatabases
11590015ChemSpider
HMDB0032802HMDB