LIPID MAPS

Structure Database (LMSD)

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Common Name

Austrobuxusin E

Systematic Name

Synonyms

LM ID

LMPR0103540003

Formula

C₂₇H₄₀O₇

Exact Mass

Calculate m/z

476.277405

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)

FMYQBFRKVMAHBX-PSBYXLADSA-N

InChi (Click to copy)

InChI=1S/C27H40O7/c1-5-6-7-8-9-10-11-12-13-14-17(28)32-21-20-18(16(2)3)19(24(29)33-20)27(30)23-22(34-23)26(15-31-26)25(21,27)4/h18-23,30H,2,5-15H2,1,3-4H3/t18-,19+,20+,21+,22+,23-,25-,26+,27-/m0/s1

SMILES (Click to copy)

[C@]12(C)[C@]3(OC3)[C@@H]3O[C@@H]3[C@@]1(O)[C@H]1C(=O)O[C@@H]([C@H]2OC(=O)CCCCCCCCCCC)[C@H]1C(=C)C

Other Databases

PubChem CID

154585429

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 5

Aromatic Rings 0

Rotatable Bonds 13

Van der Waals Molecular Volume 467.47

Topological Polar Surface Area 99.96

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 7

logP 5.86

Molar Refractivity 127.36

Admin

Created at

6th Oct 2020

Updated at