In-Silico Structure Database (LMISSD)

Common Name
delta12-7-NeuroF
Systematic Name
(Z)-6-(5-((2E,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trien-1-yl)-3-hydroxytetrahydrofuran-2-yl)hex-4-enoic acid
LM ID
LMFA04020004
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
394.235540
Formula
C22H34O6
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
ZWXRVTMFLFOBGU-YOQRWUOZSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-8-11-17(23)14-15-18(24)21-16-19(25)20(28-21)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+
SMILES (Click to copy)
CC/C=CC/C=CCC(O)/C=C/C(O)C1CC(O)C(C/C=CCCC(O)=O)O1

References

Other Databases

PubChem CID
44188999

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