Structure Database (LMSD)

Common Name
Solacetal B
Systematic Name
Synonyms
LM ID
LMFA02000382
Formula
C26H38O6
Exact Mass
Calculate m/z
446.26684
Sum Composition
FA 26:7;O4
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)
DNRPVMBGWBVXOO-QFDBAHOHSA-N
InChi (Click to copy)
InChI=1S/C26H38O6/c1-3-4-5-7-10-13-22-25(29)23(14-11-8-6-9-12-15-24(28)30-2)32-26(31-22)20-16-18-21(27)19-17-20/h4-5,10,13,16-19,22-23,25-27,29H,3,6-9,11-12,14-15H2,1-2H3/b5-4+,13-10-/t22-,23+,25-,26-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1O[C@H](C2=CC=C(O)C=C2)O[C@H](/C=C\C/C=C/CC)[C@H]1O)(=O)OC

Other Databases

PubChem CID
171121132

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 2
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 459.64
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 6.21
Molar Refractivity 125.66

Admin

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