Structure Database (LMSD)

Common Name
Austrobuxusin F
Systematic Name
Synonyms
LM ID
LMPR0103540006
Formula
C31H46O9
Exact Mass
Calculate m/z
562.314185
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)
DQJKVVGTJNBSOS-FNWZZRCQSA-N
InChi (Click to copy)
InChI=1S/C31H46O9/c1-6-7-8-9-10-11-12-13-14-15-20(33)37-24-23-21(17(2)3)22(28(35)38-23)31(36)26-25(39-26)30(29(24,31)5)16-19(18(4)32)27(34)40-30/h18-19,21-26,32,36H,2,6-16H2,1,3-5H3/t18-,19-,21-,22+,23+,24+,25+,26-,29-,30+,31-/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]2OC(CCCCCCCCCCC)=O)[C@H]1C(=C)C)=O

Other Databases

PubChem CID
154585420

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 551.61
Topological Polar Surface Area 136.03
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 5.77
Molar Refractivity 147.31

Admin

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