LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

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

No other lipid differing only in stereochemistry/bond geometry found

Classification

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