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	LMPR0102010003
Common Name	Geranial (W)
Systematic Name	Geranial
Synonyms	-
Exact Mass	152.1201 (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	C10H16O
Category	Prenol Lipids [PR]
Main Class	Isoprenoids [PR01]
Sub Class	C10 isoprenoids (monoterpenes) [PR0102]
Class Level 4	Acyclic monoterpenoids [PR010201]
PubChem CID	638011
KEGG ID	C01499
HMDB ID	HMDB0035078
CHEBI ID	16980
InChIKey	WTEVQBCEXWBHNA-JXMROGBWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ Click to highlight InChI
SMILES	C(/C)(=C/C=O)\CC/C=C(\C)/C Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 11 Rings 0 Aromatic Rings 0 Rotatable Bonds 4   van der Waals Molecular Volume 182.43 Topological Polar Surface Area 17.07 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 1   logP 2.88 Molar Refractivity 48.49