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	LMFA01050047
Common Name	2-hydroxy palmitic acid
Systematic Name	2-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]
LIPIDBANK ID	DFA0313
PubChem CID	92836
PlantFA ID	10257
SWISSLIPIDS ID	SLM:000000389
CAYMAN ID	22679
InChIKey	JGHSBPIZNUXPLA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H 2,1H3,(H,18,19)
SMILES	C(CCCCCCCCCCCCC)C(O)C(=O)O
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