Structure Database (LMSD)

Common Name
Austrobuxusin H
Systematic Name
Synonyms
LM ID
LMPR0103540008
Formula
C29H42O9
Exact Mass
Calculate m/z
534.282885
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)
XXQCVDALCBCQSX-GAFRFUJTSA-N
InChi (Click to copy)
InChI=1S/C29H42O9/c1-6-7-8-9-10-11-12-13-18(30)35-16(4)17-14-28(38-25(17)32)23-24(37-23)29(34)20-19(15(2)3)21(36-26(20)33)22(31)27(28,29)5/h16-17,19-24,31,34H,2,6-14H2,1,3-5H3/t16-,17-,19-,20+,21+,22+,23+,24-,27-,28+,29-/m0/s1
SMILES (Click to copy)
[C@]12(C)[C@@]3(C[C@@]([H])([C@H](C)OC(CCCCCCCCC)=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
154585511

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 517.01
Topological Polar Surface Area 136.03
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 4.99
Molar Refractivity 138.08

Admin

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