Structure database (LMSD)

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LM IDLMFA03130019
Common Name(5R,9S,12R)-d6-8-IsoF[8R,11S]
Systematic Name(R,E)-5-hydroxy-7-((2R,3S,5S)-3-hydroxy-5-((R,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 CID131840086
InChIKeyQRMQABQGUWKAKA-NVWAOVOPSA-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
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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
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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