Structure Database (LMSD)
Common Name
6,14,16-tribromo-5Z,7E,9E,13E,15Z-hexadecapentaenoic acid
Systematic Name
6,14,16-tribromo-5Z,7E,9E,13E,15Z-hexadecapentaenoic acid
Synonyms
LM ID
LMFA01090116
Formula
C16H19Br3O2
Exact Mass
Calculate m/z
479.893513
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 6,14,16-tribromo-5Z,7E,9E,13E,15Z-hexadecapentaenoic 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
unclassified Xestospongia
(#2627677)
Demospongiae
(#6042)
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)
PCGDQKOBIPNGQL-LMDXRQAKSA-N
InChi (Click to copy)
InChI=1S/C16H19Br3O2/c17-13-12-15(19)9-5-3-1-2-4-8-14(18)10-6-7-11-16(20)21/h1-2,4,8-10,12-13H,3,5-7,11H2,(H,20,21)/b2-1+,8-4+,13-12-,14-10-,15-9+
SMILES (Click to copy)
C(CCC/C=C(\Br)/C=C/C=C/CC/C=C(/Br)\C=C/Br)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
344.94
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.60
Molar Refractivity
101.09
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Created at
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Updated at
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