Structure Database (LMSD)

Common Name
alantolactone
Systematic Name
(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
Synonyms
  • Alantolactone
LM ID
LMPR0103190013
Formula
C15H20O2
Exact Mass
Calculate m/z
232.14633
Status
Active
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]
Eudesmane sesquiterpenoids [PR010319]

String Representations

InChiKey (Click to copy)
PXOYOCNNSUAQNS-AGNJHWRGSA-N
InChi (Click to copy)
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
SMILES (Click to copy)
O1[C@]2([H])C[C@@]3(C)CCC[C@H](C)C3=C[C@]2([H])C(=C)C1=O

Other Databases

KEGG ID
C09289
CHEBI ID
2540
PubChem CID
72724
Cayman ID
29762

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 240.64
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.53
Molar Refractivity 66.84

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Updated at
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