Metabolomics Structure Database

 
MW REGNO: 48127
Common Name:xi-Pinol
Systematic Name:4,7,7-trimethyl-6-oxabicyclo[3.2.1]oct-3-ene
Synonyms: [PubChem Synonyms]
Exact Mass:
152.1201 (neutral)    Calculate m/z:
Formula:C10H16O
InChIKey:SKBXVAOMEVOTGJ-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Oxolanes [C0001967]
ClassyFire subclass:Oxolanes [C0001967]
ClassyFire direct parent:Aliphatic heteropolycyclic compounds
SMILES:CC1=CCC2CC1OC2(C)C
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:101153
HMDB ID:HMDB0038251
Chemspider ID:91391
Plant Metabolite Hub(Pmhub):MS000108532

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

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