Structure database (LMSD)

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LM IDLMPR0103890003
Common Name1-deoxy-11-oxopentalenic acid
Systematic Name1-deoxy-11-oxopentalenic acid
Synonyms-
Exact Mass
248.1412 (neutral)    Calculate m/z:
FormulaC15H20O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Other sesquiterpenoids [PR010389]
PubChem CID38356049
CHEBI ID70797
InChIKeyQNHNMKVZFMGGJB-LIEMUPCESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,15-/m1/s1
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SMILES
C1=C(C(O)=O)[C@]2([H])CC(=O)[C@@H](C)[C@@]32[C@@]1([H])CC(C)(C)C3
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
249.43Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.66Molar
Refractivity
66.93