Structure database (LMSD)

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LM IDLMPR0103010025
Common Name-
Systematic Name13-bromo-10S,11R-dichloro-7,11-dimethyl-3-methylene-4-oxo-6E,8E,12E-
tridecatrienoic acid
Synonyms(6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylene-4-
oxotrideca-6,8,12-trienoic acid
Exact Mass
407.9895 (neutral)    Calculate m/z:
FormulaC16H19BrCl2O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Acyclic farnesane sesquiterpenoids [PR010301]
PubChem CID636968
InChIKeyGOWQWBXAQSXSLZ-FTQBFQHLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H19BrCl2O3/c1-11(4-6-13(20)12(2)10-15(21)22)5-7-14(18)16(3,19)8-9-17/h4-5,7-9,14H,2,6,10H2,1,3H3,(H,21,22)/b7-5+,9-8+,11-4+/t14-,16+/m0/s1
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SMILES
C(CC(=C)C(=O)C/C=C(\C)/C=C/[C@H](Cl)[C@](C)(Cl)/C=C/Br)(=O)O
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StatusActive
ReferencesNatural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
345.59Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.57Molar
Refractivity
96.90