Structure Database (LMSD)

Common Name
Dendroterpene E
Systematic Name
Synonyms
LM ID
LMPR0103540021
Formula
C15H20O5
Exact Mass
Calculate m/z
280.131075
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
Dendrobium nobile (#94219)
Magnoliopsida (#3398)
A new picrotoxane-type sesquiterpene from Dendrobium nobile Lindl,
Nat Prod Res, 2020
Pubmed ID: 33331167

String Representations

InChiKey (Click to copy)
YKLNVZKUYHNBCF-BJSFWKCMSA-N
InChi (Click to copy)
InChI=1S/C15H20O5/c1-6(2)8-9-7-4-5-14(3)13(18)20-15(7,14)11(16)10(8)19-12(9)17/h6-11,16H,4-5H2,1-3H3/t7-,8-,9+,10+,11+,14+,15-/m0/s1
SMILES (Click to copy)
[C@H]1(O)[C@]23OC(=O)[C@@]2(C)CC[C@]3([C@H]2C(=O)O[C@]1([H])[C@H]2C(C)C)[H]

Other Databases

PubChem CID
171120027

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 257.29
Topological Polar Surface Area 76.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 1.75
Molar Refractivity 68.89

Admin

Created at
18th Dec 2020
Updated at
18th Dec 2020