Metabolomics Structure Database
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MW REGNO: | 48102 |
Common Name: | alpha-Cadinene |
Systematic Name: | (1S,4aR,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene |
RefMet Name: | alpha-Cadinene |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
Formula: | C15H24 |
InChIKey: | QMAYBMKBYCGXDH-KKUMJFAQSA-N |
ClassyFire superclass: | Lipids and lipid-like molecules [C0000012] |
SMILES: | CC(C)[C@@H]1CC=C(C)[C@@H]2CCC(=C[C@@H]12)C |
Studies: | Available studies (via RefMet name) |
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External database links:
PubChem CID: | 12306048 |
HMDB ID: | HMDB0038205 |
KEGG ID: | C16815 |
Chemspider ID: | 16737087 |
MetaCyc ID: | CPD-8788 |
Plant Metabolite Hub(Pmhub): | MS000025410 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y