In-Silico Structure Database (LMISSD)

Common Name
(11S,14R,17R)-d15-10-NeuroF[10S,13S]
Systematic Name
(4Z,7Z)-9-((2S,3S,5S)-5-((1R,2E,4R,6Z)-1,4-dihydroxynona-2,6-dien-1-yl)-3-hydroxytetrahydrofuran-2-yl)nona-4,7-dienoic acid
LM ID
LMFA04020353
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)
XGQLDESRBZVSMX-JLWWTLKJSA-N
InChi (Click to copy)
1S/C22H34O6/c1-2-3-8-11-17(23)14-15-18(24)21-16-19(25)20(28-21)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20+,21+/m1/s1
SMILES (Click to copy)
CC/C=CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H](O)[C@H](C/C=CC/C=CCCC(O)=O)O1

References

Other Databases

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