In-Silico Structure Database (LMISSD)

Common Name
(8R,11R,14S)-d9-12-IsoF[12S,15S]
Systematic Name
(5Z,8R,9Z,11R)-8,11-dihydroxy-11-((2S,4S,5S)-4-hydroxy-5-pentyltetrahydrofuran-2-yl)undeca-5,9-dienoic acid
LM ID
LMFA03130080
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)
BFVKEJCJLZOPHW-CHRYFXOCSA-N
InChi (Click to copy)
1S/C20H34O6/c1-2-3-6-10-18-17(23)14-19(26-18)16(22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12-/t15-,16-,17+,18+,19+/m1/s1
SMILES (Click to copy)
CCCCC[C@@H]1O[C@@H](C[C@@H]1O)[C@H](O)/C=C[C@H](O)C/C=CCCCC(O)=O

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