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	LMFA01030185
Common Name	DHA (W)
Systematic Name	4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid
Synonyms	Cervonic acid; Docosahexaenoic acid; C22:6n-3,6,9,12,15,18
Exact Mass	328.2402 (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	C22H32O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Unsaturated fatty acids [FA0103]
LIPIDBANK ID	DFA0224
PubChem CID	445580
KEGG ID	C06429
HMDB ID	HMDB0002183
CHEBI ID	28125
PlantFA ID	10416
SWISSLIPIDS ID	SLM:000001084
CAYMAN ID	17950
InChIKey	MBMBGCFOFBJSGT-KUBAVDMBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)2 4/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7- 6-,10-9-,13-12-,16-15-,19-18-
SMILES	C(=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)/CCC(=O)O
MS Spectra	View MoNA MS spectra
MS Standard	View lipid standard
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 24 Rings 0 Aromatic Rings 0 Rotatable Bonds 14   van der Waals Molecular Volume 388.26 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 6.55 Molar Refractivity 105.09