Structure Database (LMSD)

Common Name
6-bromo-heneicosa-5E,9Z-dienoic acid
Systematic Name
6-bromo-heneicosa-5E,9Z-dienoic acid
Synonyms
LM ID
LMFA01090099
Formula
C21H37BrO2
Exact Mass
Calculate m/z
400.197691
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Stichodactyla helianthus (#6123)
Anthozoa (#6101)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
CHDNELKYCOHVFT-QXZHCCGNSA-N
InChi (Click to copy)
InChI=1S/C21H37BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)18-15-16-19-21(23)24/h12-13,18H,2-11,14-17,19H2,1H3,(H,23,24)/b13-12-,20-18+
SMILES (Click to copy)
C(CCC/C=C(/Br)\CC/C=C\CCCCCCCCCCC)(=O)O

Other Databases

CHEBI ID
187832
PubChem CID
21773406

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 400.80
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.78
Molar Refractivity 108.71

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Updated at
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