LIPID MAPS

Structure Database (LMSD)

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Common Name

Austrobuxusin A

Systematic Name

Synonyms

LM ID

LMPR0103540019

Formula

C₂₆H₂₈O₁₂

Exact Mass

Calculate m/z

532.15808

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CEVBOMQQLNPCAK-LJAOIFGLSA-N

InChi (Click to copy)

InChI=1S/C26H28O12/c1-8(2)14-15-23(33)36-17(14)18(30)24(4)25(19-20(37-19)26(15,24)34)7-11(22(32)38-25)9(3)35-21(31)10-5-12(27)16(29)13(28)6-10/h5-6,9,11,14-15,17-20,27-30,34H,1,7H2,2-4H3/t9-,11-,14-,15+,17+,18+,19+,20-,24-,25+,26-/m0/s1

SMILES (Click to copy)

[C@]12(C)[C@@]3(C[C@@]([H])([C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)C)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

171119348

Calculated Physicochemical Properties

Heavy Atoms 38

Rings 6

Aromatic Rings 1

Rotatable Bonds 5

Van der Waals Molecular Volume 460.30

Topological Polar Surface Area 196.72

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 12

logP 2.28

Molar Refractivity 126.23

Admin

Created at

6th Oct 2020

Updated at