4-[(4'-o-acetyl-alpha-l-rhamnosyloxy)benzyl]isothiocyanate (CHEBI:229833)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:229833 - 4-[(4'-o-acetyl-alpha-l-rhamnosyloxy)benzyl]isothiocyanate

Take structure to advanced search

ChEBI ID	CHEBI:229833
ChEBI Name	4-[(4'-o-acetyl-alpha-l-rhamnosyloxy)benzyl]isothiocyanate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C16H19NO6S
Net Charge	0
Average Mass	353.396
Monoisotopic Mass	353.09331
SMILES	CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CN=C=S)cc2)O[C@H]1C
InChI	InChI=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/t9-,13-,14+,15-,16-/m0/s1
InChIKey	WVUZLAMBBZISKM-QOYUQHOESA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	feces (BTO:0000440)	MetaboLights (MTBLS9087)

ChEBI Ontology

Outgoing Relation(s)
	4-[(4'-o-acetyl-alpha-l-rhamnosyloxy)benzyl]isothiocyanate (CHEBI:229833) is a glycoside (CHEBI:24400)

IUPAC Name
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl] acetate

Manual Xrefs	Databases
8467119	ChemSpider
HMDB0032802	HMDB