Structure Database (LMSD)

Common Name
(+)-Arnicenone
Systematic Name
Synonyms
LM ID
LMPR0103760001
Formula
C15H22O
Exact Mass
Calculate m/z
218.167065
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arnica (#4246)
Magnoliopsida (#3398)
Natural sesquiterpenoids.,
Nat Prod Rep, 2002
Pubmed ID: 12430727

String Representations

InChiKey (Click to copy)
RRCHUAUWSLVPRW-PUPMMZHASA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-10-8-12(16)14(4)11(2)9-13(3)6-5-7-15(10,13)14/h9-10H,5-8H2,1-4H3/t10-,13+,14-,15-/m0/s1
SMILES (Click to copy)
[C@@]123[C@@H](C)CC(=O)[C@]1(C)C(C)=C[C@@]2(C)CCC3

Other Databases

PubChem CID
42608193

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 234.49
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.74
Molar Refractivity 65.04

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