Structure Database (LMSD)

Common Name
11-hydroxy-4-methyl-2E,4E,6E-dodecatrienoic acid
Systematic Name
11-hydroxy-4-methyl-2E,4E,6E-dodecatrienoic acid
Synonyms
  • 4-methyl-11-hydroxy-2E,4E,6E-dodecatrienoic acid
LM ID
LMFA01020413
Formula
C13H20O3
Exact Mass
Calculate m/z
224.141245
Sum Composition
FA 13:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mucor sp. (#1715236)
Mucoromycetes (#2212703)
Fatty acids, fatty acid analogues and their derivatives,
Nat Prod Rep, 1998

String Representations

InChiKey (Click to copy)
XUQIFDLHGYJREE-HLTZDAHQSA-N
InChi (Click to copy)
InChI=1S/C13H20O3/c1-11(9-10-13(15)16)7-5-3-4-6-8-12(2)14/h3,5,7,9-10,12,14H,4,6,8H2,1-2H3,(H,15,16)/b5-3+,10-9+,11-7+
SMILES (Click to copy)
C(/C=C/C(/C)=C/C=C/CCCC(O)C)(=O)O

Other Databases

CHEBI ID
177969
PubChem CID
10443614

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 249.27
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.97
Molar Refractivity 65.72

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Updated at
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