Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64837
Common Name:	(+)-5-oxo-1,2-campholide
Systematic Name:	(1S,5S)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione
RefMet Name:	5-Oxo-1,2-campholide
Synonyms:	(+)-5-oxo-1,2-campholide [PubChem Synonyms]
Exact Mass:	182.0943 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H14O3
InChIKey:	UDJVKSCOEHSXBZ-LDWIPMOCSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty esters
LIPID MAPS subclass:	Fatty lactones
SMILES:	CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O
Studies:	Available studies (via RefMet name)

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PubChem CID:	70678860
CHEBI ID:	66896

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.