callicarpenal (CHEBI:166993)

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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	callicarpenal

ChEBI ID	CHEBI:166993

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C16H26O

Net Charge

Average Mass

234.383

Monoisotopic Mass

234.19837

InChI

InChI=1S/C16H26O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10-11-17/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14+,15+,16+/m1/s1

InChIKey

MPWIIQYWQOBNKS-UGUYLWEFSA-N

SMILES

O=CC[C@@]1([C@@]2([C@@](CC[C@H]1C)(C(=CCC2)C)C)[H])C

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

ChEBI Ontology
Outgoing	callicarpenal (CHEBI:166993) is a aldehyde (CHEBI:17478) callicarpenal (CHEBI:166993) is a octahydronaphthalenes (CHEBI:138397) callicarpenal (CHEBI:166993) is a sesquiterpenoid (CHEBI:26658)

IUPAC Name

2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetaldehyde