12alpha-Hydroxy-13,18-dehydroparain (CHEBI:175842)

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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	12alpha-Hydroxy-13,18-dehydroparain

ChEBI ID	CHEBI:175842

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C21H28O6

Net Charge

Average Mass

376.449

Monoisotopic Mass

376.18859

InChI

InChI=1S/C21H28O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9,11-12,14,16-18,23-24H,2,7-8H2,1,3-5H3

InChIKey

CKRHSGZMMGXRKZ-UHFFFAOYSA-N

SMILES

O1C2C3(C(C4(C(C2)C(C=C(OC)C4=O)C)C)C(O)C(O)C(C3CC1=O)=C)C

ChEBI Ontology
Outgoing	12alpha-Hydroxy-13,18-dehydroparain (CHEBI:175842) is a quassinoid (CHEBI:72485)

IUPAC Name

15,16-dihydroxy-4-methoxy-2,6,17-trimethyl-14-methylidene-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione