Structure Database (LMSD)
Common Name
9,10,12,13-tetrabromo-stearic acid
Systematic Name
9,10,12,13-tetrabromo-octadecanoic acid
Synonyms
LM ID
LMFA01090085
Formula
C18H32Br4O2
Exact Mass
Calculate m/z
595.913574
Status
Curated
3D model of 9,10,12,13-tetrabromo-stearic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Phlomoides molucelloides
(#1081545)
Magnoliopsida
(#3398)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Prog Lipid Res, 2002
Pubmed ID:
11958814
String Representations
InChiKey (Click to copy)
HTORNZPNCYXGMR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H32Br4O2/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17H,2-13H2,1H3,(H,23,24)
SMILES (Click to copy)
C(CCCCCCCC(Br)C(Br)CC(Br)C(Br)CCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
412.02
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
8.97
Molar Refractivity
121.62
Admin
Created at
-
Updated at
-