Structure Database (LMSD)

H H O O O
Common Name
beta-Santonin
Systematic Name
Synonyms
LM ID
LMPR0103190004
Formula
C15H18O3
Exact Mass
Calculate m/z
246.125595
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Eudesmane sesquiterpenoids [PR010319]

String Representations

InChiKey (Click to copy)
XJHDMGJURBVLLE-OMSPQPPYSA-N
InChi (Click to copy)
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1
SMILES (Click to copy)
[C@]12([H])OC([C@H](C)[C@]1([H])CC[C@@]1(C)C=CC(=O)C(C)=C21)=O

References

Other Databases

KEGG ID
C09545
CHEBI ID
28356
PubChem CID
237619

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 246.79
Topological Polar Surface Area 45.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.71
Molar Refractivity 67.23

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Updated at
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