Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65007
Common Name:	Farnesyl acetone
Systematic Name:	(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
Synonyms:	(E,E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one; (E,E)-farnesylacetone; farnesylacetone; trans,trans-farnesylacetone [PubChem Synonyms]
Exact Mass:	262.2297 (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:	C18H30O
InChIKey:	LTUMRKDLVGQMJU-IUBLYSDUSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1711945
CHEBI ID:	67252
MetaCyc ID:	CPD-12898
Marine Natural Products DB:	CMNPD457
Plant Metabolite Hub(Pmhub):	MS000162596

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	318.19 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	5.77
Molar Refractivity:	85.33
Fraction sp3 Carbons:	0.61
sp3 Carbons:	11

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