In-Silico Structure Database (LMISSD)

Common Name
delta8-11-NeuroF
Systematic Name
(4Z,8E)-7,10-dihydroxy-10-(4-hydroxy-5-((2Z,5Z)-octa-2,5-dien-1-yl)tetrahydrofuran-2-yl)deca-4,8-dienoic acid
LM ID
LMFA04020003
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)
DPCRYGHFKCOZPI-UGCWMZKCSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+
SMILES (Click to copy)
CC/C=CC/C=CCC1OC(CC1O)C(O)/C=C/C(O)C/C=CCCC(O)=O

References

Other Databases

PubChem CID
44189000

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