Structure Database (LMSD)

OH O O
Common Name
12-keto tridecanoic acid
Systematic Name
12-oxo-tridecanoic acid
Synonyms
LM ID
LMFA01060043
Formula
C13H24O3
Exact Mass
Calculate m/z
228.172545
Sum Composition
FA 13:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
NRVDTUOVKXZNCW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h2-11H2,1H3,(H,15,16)
SMILES (Click to copy)
C(CCCCCCC(=O)C)CCCC(=O)O

References

Other Databases

CHEBI ID
185248
LIPIDBANK ID
DFA0427
PubChem CID
75363

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 254.55
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.56
Molar Refractivity 64.49

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Created at
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Updated at
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