Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA05000566
Common Name	(R)-Sulcatol
Systematic Name	6-methylhept-5-en-2-ol
Synonyms	-
Exact Mass	128.1201 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C8H16O
Category	Fatty Acyls [FA]
Main Class	Fatty alcohols [FA05]
Sub Class	-
Abbrev	FOH 8:1
PubChem CID	20745
KEGG ID	C07288
HMDB ID	HMDB0030030
CHEBI ID	15833
InChIKey	OHEFFKYYKJVVOX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3 Click to highlight InChI
SMILES	C/C(/C)=C/CCC(C)O Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 9 Rings 0 Aromatic Rings 0 Rotatable Bonds 3   van der Waals Molecular Volume 153.11 Topological Polar Surface Area 20.23 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 1   logP 2.40 Molar Refractivity 40.86