LIPID MAPS

Structure Database (LMSD)

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Common Name

3,3-Dibromo-2-n-butylacrylic acid

Systematic Name

2-(dibromomethylene)hexanoic acid

Synonyms

3,3-Dibromo-2-butylpropenoic acid

LM ID

LMFA01090082

Formula

C₇H₁₀Br₂O₂

Exact Mass

Calculate m/z

283.904752

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

UCMKMXBMPRBGRH-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C7H10Br2O2/c1-2-3-4-5(6(8)9)7(10)11/h2-4H2,1H3,(H,10,11)

SMILES (Click to copy)

C(/C(=C(\Br)/Br)/CCCC)(=O)O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Bonnemaisonia hamifera (#31369)

Florideophyceae (#2806)

Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002

Pubmed ID: 11958814

Other Databases

PubChem CID

155301

Calculated Physicochemical Properties

Heavy Atoms 11

Rings 0

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 180.52

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 3.26

Molar Refractivity 52.04

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