LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Austrobuxusin L

Systematic Name

Synonyms

LM ID

LMPR0103540015

Formula

C₃₀H₄₆O₁₀

Exact Mass

Calculate m/z

566.3091

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

JATXQDKTIIOOJF-LGLGYDADSA-N

InChi (Click to copy)

InChI=1S/C30H46O10/c1-7-8-9-10-11-12-13-14-18(31)37-22-21-19(16(2)3)20(25(32)38-21)30(35)24-23(39-24)29(27(22,30)5)15-28(34,17(4)36-6)26(33)40-29/h16-17,19-24,34-35H,7-15H2,1-6H3/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29+,30-/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]2OC(CCCCCCCCC)=O)[C@H]1C(C)C)=O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Austrobuxus (#256808)

Magnoliopsida (#3398)

Isolation of Picrotoxanes from Austrobuxus carunculatus Using Taxonomy-Based Molecular Networking.,
J Nat Prod, 2020

Pubmed ID: 33016067

Other Databases

PubChem CID

162661227

Calculated Physicochemical Properties

Heavy Atoms 40

Rings 5

Aromatic Rings 0

Rotatable Bonds 13

Van der Waals Molecular Volume 545.74

Topological Polar Surface Area 145.26

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 10

logP 5.13

Molar Refractivity 144.86

Admin

Created at

6th Oct 2020

Updated at