CHEBI:168256 - Blumenol C glucoside

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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 Blumenol C glucoside
ChEBI ID CHEBI:168256
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H32O7
Net Charge 0
Average Mass 372.458
Monoisotopic Mass 372.21480
InChI InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1
InChIKey NYLNHNDMNOPWAZ-ZLEFDVGRSA-N
SMILES O([C@@H](CC[C@@H]1C(CC(=O)C=C1C)(C)C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Blumenol C glucoside (CHEBI:168256) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name
(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
Manual Xref Database
10241294 ChemSpider
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Registry Number Type Source
135820-80-3 CAS Registry Number ChemIDplus