Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030906
Common Name16:3(2E,9E,11E)(3Me,5Me[S],7My,15Me)
Systematic Name3,5S,15-trimethyl-7-methylene-2E,9E,11E-hexadecatrienoic acid
Synonyms-
Exact Mass
304.2402 (neutral)    Calculate m/z:
FormulaC20H32O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesBranched fatty acids[FA0102]
AbbrevFA 20:4
PubChem CID52921858
InChIKeyOKFYWUOJDXMQSW-OEBVKYHASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H32O2/c1-16(2)11-9-7-6-8-10-12-17(3)13-18(4)14-19(5)15-20(21)22/h6-8,10,15-16,18H,3,9,11-14H2,1-2,4-5H3,(H,21,22)/b7-6+,10-8+,19-15+/t18-/m0/s1
Click to highlight InChI
SMILES
C(/C=C(\C)/C[C@@H](C)CC(=C)C/C=C/C=C/CCC(C)C)(=O)O
Click to highlight SMILES
StatusActive
ReferencesMultibranched polyunsaturated and very-long-chain
fatty acids of freshwater Israeli sponges.
Rezanka, T. and Dembitsky, V.M., 2002.
J. Nat. Prod. 65, pp. 709-713
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
358.94Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.93Molar
Refractivity
95.90