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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030185
Common NameDHA (W)
Systematic Name4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid
SynonymsCervonic acid; Docosahexaenoic acid; C22:6n-3,6,9,12,15,18
Exact Mass
328.2402 (neutral)    Calculate m/z:
FormulaC22H32O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
AbbrevFA 22:6
LIPIDBANK IDDFA0224
PubChem CID445580
KEGG IDC06429
HMDB IDHMDB0002183
CHEBI ID28125
PlantFA ID10416
SWISSLIPIDS IDSLM:000001084
CAYMAN ID90310
InChIKeyMBMBGCFOFBJSGT-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)24/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-
Click to highlight InChI
SMILES
C(=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)/CCC(=O)O
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
388.26Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.55Molar
Refractivity
105.09