LIPID MAPS

Structure Database (LMSD)

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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

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)

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