Structure database (LMSD)

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LM IDLMPR0103420002
Common Nameamaralin
Systematic Name(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,
3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-one
SynonymsAmaralin
Exact Mass
264.1362 (neutral)    Calculate m/z:
FormulaC15H20O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Pseudoguaiane sesquiterpenoids [PR010342]
PubChem CID100302
KEGG IDC09291
CHEBI ID2620
InChIKeyXPNBRTWIMIGGMT-MIPSWGQUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,
8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1
SMILESO1[C@@]2([H])C[C@@H](C)[C@]3([H])[C@H]4O[C@H]4[C@H](O)[C@@]3(C)C[C@]2([H])C(=C)C
1=O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
248.50Topological Polar
Surface Area
61.13Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP2.42Molar
Refractivity
69.22