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	LMPR0102070004
Common Name	Iridotrial
Systematic Name	-
Synonyms	-
Exact Mass	182.0943 (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	C10H14O3
Category	Prenol Lipids [PR]
Main Class	Isoprenoids [PR01]
Sub Class	C10 isoprenoids (monoterpenes) [PR0102]
Class Level 4	Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID	440905
KEGG ID	C06070
InChIKey	JHNAOPCUAVPDKQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-10H,2-3H2,1H3 Click to highlight InChI
SMILES	C1(CCC(C)C1C=O)C(C=O)C=O Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 13 Rings 1 Aromatic Rings 0 Rotatable Bonds 4   van der Waals Molecular Volume 187.65 Topological Polar Surface Area 51.21 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 3   logP 0.86 Molar Refractivity 47.06