LIPID MAPS

Structure Database (LMSD)

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Common Name

epi-Austrobuxusin G

Systematic Name

Synonyms

LM ID

LMPR0103540010

Formula

C₃₁H₄₆O₉

Exact Mass

Calculate m/z

562.314185

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

FMFRGVZQZUZQFN-BHXSGCEGSA-N

InChi (Click to copy)

InChI=1S/C31H46O9/c1-6-7-8-9-10-11-12-13-14-15-20(32)37-18(4)19-16-30(40-27(19)34)25-26(39-25)31(36)22-21(17(2)3)23(38-28(22)35)24(33)29(30,31)5/h18-19,21-26,33,36H,2,6-16H2,1,3-5H3/t18-,19+,21-,22+,23+,24+,25+,26-,29-,30+,31-/m0/s1

SMILES (Click to copy)

[C@]12(C)[C@@]3(C[C@]([H])([C@H](C)OC(CCCCCCCCCCC)=O)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 (#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

154585427

Calculated Physicochemical Properties

Heavy Atoms 40

Rings 5

Aromatic Rings 0

Rotatable Bonds 14

Van der Waals Molecular Volume 551.61

Topological Polar Surface Area 136.03

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 9

logP 5.77

Molar Refractivity 147.31

Admin

Created at

6th Oct 2020

Updated at