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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (4R,7S)-7-isopropyl-4-methyloxepan-2-one
ChEBI ID CHEBI:50250
ChEBI ASCII Name (4R,7S)-7-isopropyl-4-methyloxepan-2-one
Definition A 7-isopropyl-4-methyloxepan-2-one that has 4R,7S configuration.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C10H18O2
Net Charge 0
Average Mass 170.24870
Monoisotopic Mass 170.13068
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
SMILES C[C@@H]1CC[C@H](OC(=O)C1)C(C)C
Metabolite of Species Details
Mentha x piperita (NCBI:txid34256) See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (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 (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 Sources
(4R,7S)-4-methyl-7-(1-methylethyl)-2-oxepanone ChemIDplus
(4R,7S)-4-Methyl-7-(1-methylethyl)-2-Oxepanone KEGG COMPOUND
(4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one IUPAC
(4R,7S)-7-isopropyl-4-methyloxepan-2-one UniProt
(4R-trans)-4-methyl-7-(1-methylethyl)-2-oxepanone ChemIDplus
(4R-trans)-7-isopropyl-4-methyloxepan-2-one ChemIDplus
Mentholactone KEGG COMPOUND
Manual Xrefs Databases
C00000838 KNApSAcK
C18027 KEGG COMPOUND
CPD-10107 MetaCyc
HMDB0040330 HMDB
LMPR0102090054 LIPID MAPS
View more database links
Registry Numbers Types Sources
4840659 Beilstein Registry Number Beilstein
68330-67-6 CAS Registry Number KEGG COMPOUND
68330-67-6 CAS Registry Number ChemIDplus
Last Modified
06 September 2017