(4R,7S)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50250)

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CHEBI:50250 - (4R,7S)-7-isopropyl-4-methyloxepan-2-one

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ChEBI ID	CHEBI:50250
ChEBI Name	(4R,7S)-7-isopropyl-4-methyloxepan-2-one
Stars
ASCII Name	(4R,7S)-7-isopropyl-4-methyloxepan-2-one
Definition	A 7-isopropyl-4-methyloxepan-2-one that has 4R,7S configuration.
Last Modified	6 September 2017
Submitter	Kirill Degtyarenko
Downloads	Molfile

Formula	C10H18O2
Net Charge	0
Average Mass	170.252
Monoisotopic Mass	170.13068
SMILES	CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1
InChI	InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKey	GGAXPLCKKANQED-BDAKNGLRSA-N

Species of Metabolite	Component	Source	Comments
Mentha x piperita (ncbitaxon:34256)	-	PubMed (16663900)

Roles Classification

Biological Role:

plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology

Outgoing Relation(s)
	(4R,7S)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50250) has role plant metabolite (CHEBI:76924)
	(4R,7S)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50250) is a 7-isopropyl-4-methyloxepan-2-one (CHEBI:50243)
	(4R,7S)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50250) is a monoterpenoid (CHEBI:25409)
	(4R,7S)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50250) is a terpene lactone (CHEBI:37668)
	(4R,7S)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50250) is enantiomer of (4S,7R)-7-isopropyl-4-methyloxepan-2-one (CHEBI:138383)
Incoming Relation(s)
Incoming Relation(s)	(4S,7R)-7-isopropyl-4-methyloxepan-2-one (CHEBI:138383) is enantiomer of (4R,7S)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50250)

IUPAC Name
(4R,7S)-4-methyl-7-(propan-2-yl)oxepan-2-one

Synonyms	Source
(4R,7S)-4-methyl-7-(1-methylethyl)-2-oxepanone	ChemIDplus
(4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one	IUPAC
(4R-trans)-4-methyl-7-(1-methylethyl)-2-oxepanone	ChemIDplus
(4R-trans)-7-isopropyl-4-methyloxepan-2-one	ChemIDplus
(4R,7S)-4-Methyl-7-(1-methylethyl)-2-Oxepanone	KEGG COMPOUND
Mentholactone	KEGG COMPOUND

UniProt Name	Source
(4R,7S)-7-isopropyl-4-methyloxepan-2-one	UniProt

Manual Xrefs	Databases
C00000838	KNApSAcK
C18027	KEGG COMPOUND
CPD-10107	MetaCyc
HMDB0040330	HMDB
LMPR0102090054	LIPID MAPS

Registry Numbers	Sources
Beilstein:4840659	Beilstein
CAS:68330-67-6	ChemIDplus
CAS:68330-67-6	KEGG COMPOUND