Structure Database (LMSD)

H HO H OH OH O O OH
Common Name
(9R,12S,15R)-d10-13-PhytoF[13R,16R]
Systematic Name
(9R,12S,E)-12-((2R,4R,5R)-5-ethyl-4-hydroxytetrahydrofuran-2-yl)-9,12-dihydroxydodec-10-enoic acid
Synonyms
LM ID
LMFA02040013
Formula
C18H32O6
Exact Mass
Calculate m/z
344.21989
Sum Composition
FA 18:2;O4
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Phytofurans [FA0204]

String Representations

InChiKey (Click to copy)
LWIIWULNZCFOCA-HSWGLUGASA-N
InChi (Click to copy)
InChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16-,17-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](O)/C=C/[C@H](O)[C@]1([H])O[C@]([H])(CC)[C@H](O)C1)(=O)O

References

Other Databases

PubChem CID
131839880

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 355.06
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.44
Molar Refractivity 93.24

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Created at
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Updated at
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