Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67960
Common Name:	Dehydrojuvabione
Systematic Name:	methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]cyclohexene-1-carboxylate
RefMet Name:	Dehydrojuvabione
Synonyms:	C09657; AC1L393O [PubChem Synonyms]
Exact Mass:	264.1725 (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:	C16H24O3
InChIKey:	DEMNMQDWPCIOLA-OLZOCXBDSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CC(=O)C[C@@H](C)[C@H]1CC=C(CC1)C(=O)OC)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	85259
KEGG ID:	C09657
Plant Metabolite Hub(Pmhub):	MS000020910

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	288.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.37 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.45
Molar Refractivity:	75.66
Fraction sp3 Carbons:	0.62
sp3 Carbons:	10

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