LIPID MAPS

Structure Database (LMSD)

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Common Name

3,4-dichloro-tridecanoic acid

Systematic Name

3,4-dichloro-tridecanoic acid

Synonyms

13:0(3Cl,4Cl)

LM ID

LMFA01090062

Formula

C₁₃H₂₄Cl₂O₂

Exact Mass

Calculate m/z

282.115336

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Oncorhynchus nerka (#8023)

Actinopteri (#186623)

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

Pubmed ID: 11958814

DOI: 10.1016/s0163-7827(02)00003-6

String Representations

InChiKey (Click to copy)

LVHXZABYFGYKLF-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C13H24Cl2O2/c1-2-3-4-5-6-7-8-9-11(14)12(15)10-13(16)17/h11-12H,2-10H2,1H3,(H,16,17)

SMILES (Click to copy)

C(CC(Cl)C(Cl)CCCCCCCCC)(=O)O

Other Databases

CHEBI ID

180455

PubChem CID

56935810

Calculated Physicochemical Properties

Heavy Atoms 17

Rings 0

Aromatic Rings 0

Rotatable Bonds 11

Van der Waals Molecular Volume 278.82

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 5.39

Molar Refractivity 75.17

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