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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03130024
Common Name(5R,9S,12S)-d6-8-IsoF[8R,11R]
Systematic Name(R,E)-5-hydroxy-7-((2R,3S,5R)-3-hydroxy-5-((S,Z)-1-hydroxynon-3-en-1-yl)
tetrahydrofuran-2-yl)hept-6-enoic acid
Synonyms-
Exact Mass
370.2355 (neutral)    Calculate m/z:
FormulaC20H34O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsofurans [FA0313]
AbbrevFA 20:3;O4
PubChem CID131840091
InChIKeyQRMQABQGUWKAKA-WHNJANEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
1S/C20H34O6/c1-2-3-4-5-6-7-10-16(22)19-14-17(23)18(26-19)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17+,18-,19-/m1/s1
Click to highlight InChI
SMILES
C(CCC[C@@H](O)/C=C/[C@@]1([H])O[C@@]([H])([C@@H](O)C/C=C\CCCCC)C[C@@H]1O)(=O)O
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
387.02Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP4.00Molar
Refractivity
102.38