LIPID MAPS

Structure Database (LMSD)

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Common Name

16-epi-pretoxin

Systematic Name

Synonyms

LM ID

LMPR0103540005

Formula

C₁₉H₂₄O₈

Exact Mass

Calculate m/z

380.14712

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YZZUQHDYJXWFNG-VVEMGJRMSA-N

InChi (Click to copy)

InChI=1S/C19H24O8/c1-6(2)9-10-16(23)25-11(9)12(21)17(4)18(13-14(26-13)19(10,17)24)5-8(7(3)20)15(22)27-18/h7-14,20-21,24H,1,5H2,2-4H3/t7-,8-,9-,10+,11+,12+,13+,14-,17-,18+,19-/m0/s1

SMILES (Click to copy)

[C@]12(C)[C@@]3(C[C@@]([H])([C@H](C)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

154585521

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 5

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 337.86

Topological Polar Surface Area 129.96

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 8

logP 1.30

Molar Refractivity 91.59

Admin

Created at

6th Oct 2020

Updated at