In-Silico Structure Database (LMISSD)

Common Name
(5S,9R,12R)-d6-8-IsoF[8s,11S]
Systematic Name
(S,E)-5-hydroxy-7-((2S,3R,5S)-3-hydroxy-5-((R,Z)-1-hydroxynon-3-en-1-yl)tetrahydrofuran-2-yl)hept-6-enoic acid
LM ID
LMFA03130025
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
370.235540
Formula
C20H34O6
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isofurans [FA0313]

String Representations

InChiKey (Click to copy)
QRMQABQGUWKAKA-IIHZJYFISA-N
InChi (Click to copy)
1S/C20H34O6/c1-2-3-4-5-6-7-10-16(22)19-14-17(23)18(26-19)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17+,18-,19-/m0/s1
SMILES (Click to copy)
CCCCC/C=CC[C@@H](O)[C@@H]1C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCC(O)=O)O1

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 387.02
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4
Molar Refractivity 102.38