Structure Database (LMSD)

Systematic Name
13-bromo-10R,11R-dichloro-7,11-dimethyl-3-methylene-4-oxo-6E,8E,12E-tridecatrienoic acid
Synonyms
  • (6E,8E,10R,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylene-4-oxotrideca-6,8,12-trienoic acid
LM ID
LMPR0103010024
Status
Active
Exact Mass
Calculate m/z
407.989462
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
GOWQWBXAQSXSLZ-TUFXQOOASA-N
InChi (Click to copy)
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-/m1/s1
SMILES (Click to copy)
C(CC(=C)C(=O)C/C=C(\C)/C=C/[C@@H](Cl)[C@](C)(Cl)/C=C/Br)(=O)O

References

Reference
Natural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Plocamium cartilagineum (#31452)
Florideophyceae (#2806)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 345.59
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.57
Molar Refractivity 96.90

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Created at
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Updated at
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