Structure Database (LMSD)

Common Name
Austrobuxusin J
Systematic Name
Synonyms
LM ID
LMPR0103540012
Formula
C35H54O9
Exact Mass
Calculate m/z
618.376785
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)
OZXFOGKLROCDLU-VLPLOXDVSA-N
InChi (Click to copy)
InChI=1S/C35H54O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)41-22(4)23-20-34(44-31(23)38)29-30(43-29)35(40)26-25(21(2)3)27(42-32(26)39)28(37)33(34,35)5/h22-23,25-30,37,40H,2,6-20H2,1,3-5H3/t22-,23+,25-,26+,27+,28+,29+,30-,33-,34+,35-/m0/s1
SMILES (Click to copy)
[C@]12(C)[C@@]3(C[C@]([H])([C@H](C)OC(CCCCCCCCCCCCCCC)=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
154585475

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 620.81
Topological Polar Surface Area 136.03
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 7.33
Molar Refractivity 165.78

Admin

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