Structure Database (LMSD)

Common Name
(7R,10R,13R)-d8-11-NeuroF[11R,14R]
Systematic Name
(4Z,7R,8E,10R)-7,10-dihydroxy-10-((2R,4R,5R)-4-hydroxy-5-((2Z,5Z)-octa-2,5-dien-1-yl)tetrahydrofuran-2-yl)deca-4,8-dienoic acid
Synonyms
LM ID
LMFA04020433
Formula
C22H34O6
Exact Mass
Calculate m/z
394.23554
Sum Composition
FA 22:5;O4
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neurofurans [FA0402]

String Representations

InChiKey (Click to copy)
DPCRYGHFKCOZPI-NJCMVIPLSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+/t17-,18-,19-,20-,21-/m1/s1
SMILES (Click to copy)
C(CC/C=C\C[C@@H](O)/C=C/[C@@H](O)[C@]1([H])O[C@]([H])(C/C=C\C/C=C\CC)[C@H](O)C1)(=O)O

Other Databases

PubChem CID
131841255

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 416.34
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.33
Molar Refractivity 111.43

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Created at
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Updated at
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