Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMPR0102120043
Common Name	1,2-campholide
Systematic Name	1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
Synonyms	1,2-Campholide
Exact Mass	168.1150 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C10H16O2
Category	Prenol Lipids [PR]
Main Class	Isoprenoids [PR01]
Sub Class	C10 isoprenoids (monoterpenes) [PR0102]
Class Level 4	Bicyclic monoterpenoids [PR010212]
PubChem CID	274476
KEGG ID	C02108
HMDB ID	HMDB0037821
CHEBI ID	488
InChIKey	AXRMSBLBSHJLGO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3 Click to highlight InChI
SMILES	C1C2C(C)(C)C(OC1=O)(C)CC2 Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 12 Rings 2 Aromatic Rings 0 Rotatable Bonds 0   van der Waals Molecular Volume 171.78 Topological Polar Surface Area 28.37 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 2   logP 2.41 Molar Refractivity 46.13