Structure Database (LMSD)

HO O O
Common Name
1,2-Dihydrosantonin
Systematic Name
Synonyms
LM ID
LMPR0103190002
Formula
C15H20O3
Exact Mass
Calculate m/z
248.141245
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)
KTZIVFXVIOPPCI-UZDABKLJSA-N
InChi (Click to copy)
InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,12-13,16H,4,6H2,1-3H3/t8-,10-,12?,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

References

Other Databases

KEGG ID
C02771
PubChem CID
439802

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 249.43
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.27
Molar Refractivity 68.35

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Created at
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Updated at
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