Structure Database (LMSD)

Common Name
Austrobuxusin I
Systematic Name
Synonyms
LM ID
LMPR0103540011
Formula
C33H50O9
Exact Mass
Calculate m/z
590.345485
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)
DKZOQKYOEKTNQN-HXEOHGHCSA-N
InChi (Click to copy)
InChI=1S/C33H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(34)39-20(4)21-18-32(42-29(21)36)27-28(41-27)33(38)24-23(19(2)3)25(40-30(24)37)26(35)31(32,33)5/h20-21,23-28,35,38H,2,6-18H2,1,3-5H3/t20-,21+,23-,24+,25+,26+,27+,28-,31-,32+,33-/m0/s1
SMILES (Click to copy)
[C@]12(C)[C@@]3(C[C@]([H])([C@H](C)OC(CCCCCCCCCCCCC)=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
154585418

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 586.21
Topological Polar Surface Area 136.03
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 6.55
Molar Refractivity 156.54

Admin

Created at
6th Oct 2020
Updated at
6th Oct 2020