Structure database (LMSD)

Return to Databases Overview

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01050188
Common Name	3-hydroxy-hexadecanoic acid
Systematic Name	3-hydroxy-hexadecanoic acid
Synonyms	-
Exact Mass	272.2351 (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	C16H32O3
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Hydroxy fatty acids [FA0105]
LIPIDAT ID	1796
PubChem CID	301590
HMDB ID	HMDB0061658
CHEBI ID	37248
PlantFA ID	10258
SWISSLIPIDS ID	SLM:000000822
CAYMAN ID	19934
InChIKey	CBWALJHXHCJYTE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H 2,1H3,(H,18,19)
SMILES	C(CC(O)CCCCCCCCCCCCC)(=O)O
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 19 Rings 0 Aromatic Rings 0 Rotatable Bonds 14   van der Waals Molecular Volume 309.09 Topological Polar Surface Area 57.53 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 3   logP 4.81 Molar Refractivity 79.85