LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Solacetal C

Systematic Name

Synonyms

LM ID

LMFA02000383

Formula

C₂₇H₄₂O₇

Exact Mass

Calculate m/z

478.293055

Sum Composition

FA 27:6;O5

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)

BRAJKTXAHZAWAJ-CXJDUWBVSA-N

InChi (Click to copy)

InChI=1S/C27H42O7/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/h11,14,17-19,22-23,26-28,30H,4-10,12-13,15-16H2,1-3H3/b14-11-/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\CCCCC)[C@H]1O)(=O)OC

Other Databases

PubChem CID

171121133

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 2

Aromatic Rings 1

Rotatable Bonds 16

Van der Waals Molecular Volume 488.37

Topological Polar Surface Area 98.59

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 7

logP 6.44

Molar Refractivity 132.31

Admin

Created at

13th Oct 2020

Updated at