Structure Database (LMSD)

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

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Picrotoxane sesquiterpenoids [PR010354]

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)
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

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
6th Oct 2020