Isopetasoside (CHEBI:168841)

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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	Isopetasoside

ChEBI ID	CHEBI:168841

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information	ChemicalBook:CB3169304, eMolecules:530368, ZINC000001530303

Download	Molfile XML SDF

Formula

C21H32O7

Net Charge

Average Mass

396.480

Monoisotopic Mass

396.21480

InChI

InChI=1S/C21H32O7/c1-10(2)13-8-21(4)11(3)15(6-5-12(21)7-14(13)23)27-20-19(26)18(25)17(24)16(9-22)28-20/h7,11,15-20,22,24-26H,5-6,8-9H2,1-4H3

InChIKey

AVZCSGMWWXMJEA-UHFFFAOYSA-N

SMILES

O(C1C(C2(C(CC1)=CC(=O)C(C2)=C(C)C)C)C)C3OC(C(O)C(O)C3O)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	Isopetasoside (CHEBI:168841) is a terpene glycoside (CHEBI:61777)

IUPAC Name

4a,5-dimethyl-3-propan-2-ylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one