Structure Database (LMSD)

Common Name
Brassylic acid
Systematic Name
Tridecanedioic acid
Synonyms
LM ID
LMFA01170014
Status
Active
Exact Mass
Calculate m/z
244.16746
Formula
C13H24O4
Abbrev
FA 13:1;O2
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]

String Representations

InChiKey (Click to copy)
DXNCZXXFRKPEPY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
SMILES (Click to copy)
C(CCCCCCCCCCCC(=O)O)(=O)O

References

Other Databases

LIPIDAT ID
1816
HMDB ID
HMDB0002327
CHEBI ID
73718
PubChem CID
10458
PlantFA ID
10244

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 263.34
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.45
Molar Refractivity 66.06

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Updated at
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