Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA05000101
Common Name	Propan-1-ol (W)
Systematic Name	Propan-1-ol
Synonyms	-
Exact Mass	60.0575 (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	C3H8O
Category	Fatty Acyls [FA]
Main Class	Fatty alcohols [FA05]
Sub Class	-
PubChem CID	1031
HMDB ID	HMDB0000820
InChIKey	BDERNNFJNOPAEC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
SMILES	OCCC
MS Spectra	View MoNA MS spectra
Status	Active
Comments	Pherobase
Calculated physicochemical properties (?):
Heavy Atoms 4 Rings 0 Aromatic Rings 0 Rotatable Bonds 1   van der Waals Molecular Volume 69.25 Topological Polar Surface Area 20.23 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 1   logP 0.67 Molar Refractivity 17.87