Structure database (LMSD)

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LM IDLMPR0103130001
Common Name(+)-Bicyclohumulenone
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 4Bicyclohumulane sesquiterpenoids [PR010313]
PubChem CID42608140
InChIKeyJKPHAPPVNYODTG-WYJARBCXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H24O/c1-11-5-6-13(16)15(4)10-12(15)9-14(2,3)8-7-11/h7,12H,5-6,8-10H2,1-4H3/b11-7+/t12-,15-/m0/s1
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SMILES
C1C(=O)[C@]2(C)[C@]([H])(C2)CC(C)(C)CC=C(C)C1
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StatusActive
ReferencesChemistry Letters, 1992, 167-170.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
246.85Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP4.13Molar
Refractivity
67.23