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	LMPR0102090014
Common Name	p-Cymene (W)
Systematic Name	-
Synonyms	-
Exact Mass	134.1096 (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	C10H14
Category	Prenol Lipids [PR]
Main Class	Isoprenoids [PR01]
Sub Class	C10 isoprenoids (monoterpenes) [PR0102]
Class Level 4	Menthane monoterpenoids [PR010209]
PubChem CID	7463
KEGG ID	C06575
HMDB ID	HMDB0005805
CHEBI ID	28768
CAYMAN ID	23159
InChIKey	HFPZCAJZSCWRBC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 Click to highlight InChI
SMILES	C1(=CC=C(C)C=C1)C(C)C Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 10 Rings 1 Aromatic Rings 1 Rotatable Bonds 1   van der Waals Molecular Volume 150.38 Topological Polar Surface Area 0.00 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 0   logP 3.12 Molar Refractivity 45.27