Structure Database (LMSD)

Common Name
Eremolactone
Systematic Name
Synonyms
LM ID
LMPR0104440001
Formula
C20H26O2
Exact Mass
Calculate m/z
298.19328
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Eremane diterpenoids [PR010444]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eremophila (#255893)
Magnoliopsida (#3398)
The Chemistry of Eremophila spp. XX. The Absolute Stereochemistry of the Viscidane Diterpenes,
Aust J Chem, 1984

String Representations

InChiKey (Click to copy)
XDOSSDQISIQOLI-MJNPNCJRSA-N
InChi (Click to copy)
InChI=1S/C20H26O2/c1-12-5-7-20-8-6-14(10-16(12)20)19(3,4)17(20)11-15-9-13(2)18(21)22-15/h9-12,14,17H,5-8H2,1-4H3/b15-11-/t12-,14?,17?,20?/m0/s1
SMILES (Click to copy)
C1CC2C(C)(C)C(/C=C3\OC(=O)C(C)=C\3)C31CC[C@]([H])(C)C3=C2

Other Databases

PubChem CID
42608258

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 308.34
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.78
Molar Refractivity 86.84

Admin

Created at
-
Updated at
14th Jun 2021