Structure Database (LMSD)

Common Name
Solacetal A
Systematic Name
Synonyms
LM ID
LMFA02000381
Formula
C27H40O7
Exact Mass
Calculate m/z
476.277405
Sum Composition
FA 27:7;O5
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)
ALUUTMMYTWUEJL-FYKSXXDPSA-N
InChi (Click to copy)
InChI=1S/C27H40O7/c1-4-5-6-8-11-14-22-26(30)23(15-12-9-7-10-13-16-25(29)32-3)34-27(33-22)20-17-18-21(28)24(19-20)31-2/h5-6,11,14,17-19,22-23,26-28,30H,4,7-10,12-13,15-16H2,1-3H3/b6-5+,14-11-/t22-,23+,26-,27-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1O[C@H](C2=CC=C(O)C(OC)=C2)O[C@H](/C=C\C/C=C/CC)[C@H]1O)(=O)OC

Other Databases

PubChem CID
171121131

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 2
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 485.73
Topological Polar Surface Area 98.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 6.22
Molar Refractivity 132.21

Admin

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