Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102030001
Common Name-
Systematic Name7-(bromochloromethyl)-3R,4S,8-trichloro-3-methyl-1,5E,7E-octatriene
Synonyms-
Exact Mass
349.8798 (neutral)    Calculate m/z:
FormulaC10H11BrCl4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Halogenated dimethyloctane monoterpenoids [PR010203]
PubChem Compound ID (CID)21630827
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyZMUWHDFETXWZJR-IIOCEBGXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H11BrCl4/c1-3-10(2,15)8(13)5-4-7(6-12)9(11)14/h3-6,8-9H,1H2,2H3/b5-4
+,7-6+/t8-,9?,10+/m0/s1
SMILESC[C@@](Cl)(C=C)[C@@H](Cl)/C=C/C(=C\Cl)/C(Cl)Br
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
253.76Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP6.28Molar
Refractivity
77.28    
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