CHEBI:177566 - 4-Methylumbelliferyl beta-D-cellobioside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 4-Methylumbelliferyl beta-D-cellobioside
ChEBI ID CHEBI:177566
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H28O13
Net Charge 0
Average Mass 500.453
Monoisotopic Mass 500.15299
InChI InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
InChIKey PRTGXBPFDYMIJH-MKQZUAMYSA-N
SMILES O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC2=CC=3OC(=O)C=C(C3C=C2)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing 4-Methylumbelliferyl beta-D-cellobioside (CHEBI:177566) is a coumarins (CHEBI:23403)
4-Methylumbelliferyl beta-D-cellobioside (CHEBI:177566) is a glycoside (CHEBI:24400)
IUPAC Name
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
Manual Xref Database
112246 ChemSpider
View more database links
Registry Number Type Source
72626-61-0 CAS Registry Number ChemIDplus
Last Modified
27 September 2021