Structure database (LMSD)

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LM IDLMFA01030905
Common Name17:4(2E,4E,9E,11E)(7Me[R],10Me,13Me[S])
Systematic Name7R,10,13S-trimethyl-2E,4E,9E,11E-heptadecatetraenoic 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 CID52921857
InChIKeyJTDJCVRRVWWYRM-WKXRJPBKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H32O2/c1-5-6-10-17(2)13-15-19(4)16-14-18(3)11-8-7-9-12-20(21)22/h7-9,12-13,15-18H,5-6,10-11,14H2,1-4H3,(H,21,22)/b8-7+,12-9+,15-13+,19-16+/t17-,18+/m0/s1
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SMILES
C(/C=C/C=C/C[C@@H](C)C/C=C(\C)/C=C/[C@@H](C)CCCC)(=O)O
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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