Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102010011
Common Name(S)-(-)-Citronellal (W)
Systematic Name-
Synonyms-
Exact Mass
154.1358 (neutral)    Calculate m/z:
FormulaC10H18O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Acyclic monoterpenoids [PR010201]
PubChem Compound ID (CID)443157
METABOLOMICS ID-
KEGG IDC11384
HMDB ID-
YMDB ID-
CHEBI ID368
InChIKeyNEHNMFOYXAPHSD-JTQLQIEISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
SMILESC[C@@H](CCC=C(C)C)CC=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
185.07Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.96Molar
Refractivity
48.51    
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