LIPID MAPS

Structure Database (LMSD)

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Common Name

Austrobuxusin C

Systematic Name

Synonyms

LM ID

LMPR0103540018

Formula

C₂₀H₂₆O₈

Exact Mass

Calculate m/z

394.16277

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

IVXYILFVJOWSAE-DEKYSQEQSA-N

InChi (Click to copy)

InChI=1S/C20H26O8/c1-7(2)10-11-17(23)26-12(10)13(21)18(4)19(14-15(27-14)20(11,18)24)6-9(8(3)25-5)16(22)28-19/h8-15,21,24H,1,6H2,2-5H3/t8-,9-,10-,11+,12+,13+,14+,15-,18-,19+,20-/m0/s1

SMILES (Click to copy)

[C@]12(C)[C@@]3(C[C@@]([H])([C@H](C)OC)C(=O)O3)[C@@H]3O[C@@H]3[C@@]1(O)[C@H]1C(O[C@@H]([C@H]2O)[C@H]1C(C)=C)=O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Austrobuxus swainii (#1619362)

Magnoliopsida (#3398)

New picrotoxane terpenoids, austrobuxusin A-D, from the Australian endemic plant Austrobuxus swanii,
Tetrahedron, 2016

DOI: 10.1016/j.tet.2016.10.061

Other Databases

PubChem CID

171119350

Calculated Physicochemical Properties

Heavy Atoms 28

Rings 5

Aromatic Rings 0

Rotatable Bonds 3

Van der Waals Molecular Volume 355.16

Topological Polar Surface Area 118.96

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 8

logP 1.95

Molar Refractivity 96.38

Admin

Created at

6th Oct 2020

Updated at