LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Austrobuxusin B

Systematic Name

Synonyms

LM ID

LMPR0103540017

Formula

C₂₀H₂₆O₉

Exact Mass

Calculate m/z

410.157685

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

SJDDNCVEBCKPTR-OTVZOUFASA-N

InChi (Click to copy)

InChI=1S/C20H26O9/c1-7(2)9-10-15(22)27-11(9)12(21)17(4)19(13-14(28-13)20(10,17)25)6-18(24,8(3)26-5)16(23)29-19/h8-14,21,24-25H,1,6H2,2-5H3/t8-,9-,10+,11+,12+,13+,14-,17-,18+,19+,20-/m0/s1

SMILES (Click to copy)

[C@]12(C)[C@@]3(C[C@@](O)([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

171119349

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 5

Aromatic Rings 0

Rotatable Bonds 3

Van der Waals Molecular Volume 363.95

Topological Polar Surface Area 139.19

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 9

logP 1.36

Molar Refractivity 98.36

Admin

Created at

6th Oct 2020

Updated at