LIPID MAPS

Structure Database (LMSD)

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Common Name

Austrobuxusin M

Systematic Name

Synonyms

LM ID

LMPR0103540016

Formula

C₁₉H₂₂O₇

Exact Mass

Calculate m/z

362.136555

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)

YDTYMAVGTVLFGQ-ZOGDNYDFSA-N

InChi (Click to copy)

InChI=1S/C19H22O7/c1-5-8-6-18(26-15(8)21)13-14(25-13)19(23)10-9(7(2)3)11(24-16(10)22)12(20)17(18,19)4/h5,9-14,20,23H,2,6H2,1,3-4H3/b8-5+/t9-,10+,11+,12+,13+,14-,17-,18+,19-/m0/s1

SMILES (Click to copy)

[C@]12(C)[C@@]3(C/C(=C\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

Other Databases

PubChem CID

162664245

Calculated Physicochemical Properties

Heavy Atoms 26

Rings 5

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 326.43

Topological Polar Surface Area 109.73

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 7

logP 1.96

Molar Refractivity 89.67

Admin

Created at

6th Oct 2020

Updated at