Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63263
Common Name:	(6E)-8-oxogeranial
Systematic Name:	(2E,6E)-2,6-dimethylocta-2,6-dienedial
Synonyms:	(6E)-8-oxogeranial; (E,E)-2,6-dimethylocta-2,6-dienedial; 8-Oxogeranial; trans,trans-2,6-dimethylocta-2,6-dienedial [PubChem Synonyms]
Exact Mass:	166.0994 (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:	C10H14O2
InChIKey:	GRHWFPUCRVCMRY-TXFIJWAUSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
SMILES:	C/C(=CC=O)/CC/C=C(C)/C=O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	11073781
LIPID MAPS ID:	LMPR0102010029
CHEBI ID:	64239
MetaCyc ID:	CPD-9978
PhytoHub ID:	PHUB001806

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.