Structure Database (LMSD)

Common Name
Solacetal D
Systematic Name
Synonyms
LM ID
LMFA02000384
Formula
C28H44O8
Exact Mass
Calculate m/z
508.30362
Sum Composition
FA 28:6;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum lyratum (#230192)
Magnoliopsida (#3398)
Oxylipin vanillyl acetals from Solanum lyratum.,
Fitoterapia, 2020
Pubmed ID: 32199958

String Representations

InChiKey (Click to copy)
WCGSGSGEWBWAQG-ZWALSSILSA-N
InChi (Click to copy)
InChI=1S/C28H44O8/c1-5-6-7-9-12-15-21-26(30)22(16-13-10-8-11-14-17-25(29)34-4)36-28(35-21)20-18-23(32-2)27(31)24(19-20)33-3/h12,15,18-19,21-22,26,28,30-31H,5-11,13-14,16-17H2,1-4H3/b15-12-/t21-,22+,26-,28-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1O[C@H](C2=CC(OC)=C(O)C(OC)=C2)O[C@H](/C=C\CCCCC)[C@H]1O)(=O)OC

Other Databases

PubChem CID
171121134

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 2
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 514.46
Topological Polar Surface Area 107.82
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 6.45
Molar Refractivity 138.86

Admin

Created at
13th Oct 2020
Updated at
13th Oct 2020