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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103790001
Common NameSuberosanone
Systematic Name-
Synonyms-
Exact Mass
220.1827 (neutral)    Calculate m/z:
FormulaC15H24O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Quadrane sesquiterpenoids [PR010379]
PubChem CID42608197
InChIKeyKHINYKJYBNWSSP-XPWNBWMWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H24O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,15?/m1/s1
Click to highlight InChI
SMILES
C1[C@@]2([H])C(C)(C)CC3([C@H](C)C(=O)C[C@@]32[H])[C@H](C)C1
Click to highlight SMILES
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2000, 17, 483-504.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
237.13Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.67Molar
Refractivity
65.00