LIPID MAPS

Structure Database (LMSD)

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Common Name

Austrobuxusin K

Systematic Name

Synonyms

LM ID

LMPR0103540013

Formula

C₂₀H₂₈O₉

Exact Mass

Calculate m/z

412.173335

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

GYLVJXZPOTYBBV-QNZLSBQNSA-N

InChi (Click to copy)

InChI=1S/C20H28O9/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/h7-14,21,24-25H,6H2,1-5H3/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

Other Databases

PubChem CID

154585435

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 5

Aromatic Rings 0

Rotatable Bonds 3

Van der Waals Molecular Volume 366.59

Topological Polar Surface Area 139.19

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 9

logP 1.44

Molar Refractivity 98.38

Admin

Created at

6th Oct 2020

Updated at