Structure Database (LMSD)

Common Name
alpha-Santonin
Systematic Name
Synonyms
LM ID
LMPR0103190001
Formula
C15H18O3
Exact Mass
Calculate m/z
246.125595
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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-BOCCBSBMSA-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-/m0/s1
SMILES (Click to copy)
[C@H]12OC([C@@H](C)[C@@H]1CC[C@@]1(C)C=CC(=O)C(C)=C21)=O

Other Databases

Wikipedia
santonin
KEGG ID
C02206
CHEBI ID
16363
PubChem CID
221071
Cayman ID
27460
GuidePharm ID
12448

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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Created at
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Updated at
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