calliterpenone (CHEBI:166992)

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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	calliterpenone

ChEBI ID	CHEBI:166992

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C20H32O3

Net Charge

Average Mass

320.473

Monoisotopic Mass

320.23514

InChI

InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19-,20-/m0/s1

InChIKey

MPDUJZZNNBJFAB-JHSPYMOQSA-N

SMILES

O[C@]1([C@@]2(C[C@]3([C@@]([C@@]4([C@@](CC3)(C(C(=O)CC4)(C)C)[H])C)(CC2)[H])C1)[H])CO

Metabolite of Species	Details
Nicotiana benthamiana (NCBI:txid4100)	Found in leaf (BTO:0000713).

ChEBI Ontology
Outgoing	calliterpenone (CHEBI:166992) is a kaurane diterpenoid (CHEBI:53666)

IUPAC Name

(1S,4R,9R,10S,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one