Structure Database (LMSD)

Common Name
beta-Elemenone
Systematic Name
Synonyms
LM ID
LMPR0103080001
Formula
C15H22O
Exact Mass
Calculate m/z
218.167065
Status
Curated
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]
Elemane sesquiterpenoids [PR010308]

String Representations

InChiKey (Click to copy)
ABLPGPHZENVRRH-DZGCQCFKSA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15+/m0/s1
SMILES (Click to copy)
[C@]1(C)(C=C)CC(=O)/C(=C(\C)/C)/C[C@H]1C(C)=C

Other Databases

CHEBI ID
169732
PubChem CID
10955018

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 253.93
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.07
Molar Refractivity 69.22

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Updated at
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