In-Silico Structure Database (LMISSD)

Common Name
(13S,16R,20R)-d18-14-NeuroF[14R,17S]
Systematic Name
(S,4Z,7Z,10Z)-13-hydroxy-13-((2R,4R,5S)-4-hydroxy-5-((R,E)-3-hydroxypent-1-en-1-yl)tetrahydrofuran-2-yl)trideca-4,7,10-trienoic acid
LM ID
LMFA04020066
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)
FZIHUMXJLKHMGU-CCDUXTSYSA-N
InChi (Click to copy)
1S/C22H34O6/c1-2-17(23)14-15-20-19(25)16-21(28-20)18(24)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19-,20+,21-/m1/s1
SMILES (Click to copy)
CC[C@@H](O)/C=C/[C@@H]1O[C@H](C[C@H]1O)[C@@H](O)C/C=CC/C=CC/C=CCCC(O)=O

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