Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42481
Common Name:	Sinensal
Systematic Name:	(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
RefMet Name:	Sinensal
Synonyms:	[PubChem Synonyms]
Exact Mass:	218.1671 (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:	C15H22O
InChIKey:	PFSTYGCNVAVZBK-JQGMZEBDSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C15 isoprenoids
SMILES:	C=C/C(=C/C/C=C(C)/CC/C=C(C)/C=O)/C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5281534
CHEBI ID:	10332
HMDB ID:	HMDB0038215
KEGG ID:	C09729
Chemspider ID:	4444866
Plant Metabolite Hub(Pmhub):	MS000020973
PhytoHub ID:	PHUB000148

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	263.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	4.38
Molar Refractivity:	71.38
Fraction sp3 Carbons:	0.40
sp3 Carbons:	6

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