Structure Database (LMSD)

Common Name
Phaseolic acid
Systematic Name
2-oxo-5,8,12-trihydroxy-dodecanoic acid
Synonyms
LM ID
LMFA01060200
Formula
C12H22O6
Exact Mass
Calculate m/z
262.14164
Sum Composition
FA 12:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phaseolus vulgaris (#3885)
Magnoliopsida (#3398)
Fatty acid signalling in plants and their associated microorganisms.,
Plant Mol Biol, 1994
Pubmed ID: 7858198

String Representations

InChiKey (Click to copy)
OPPXDBWFRYVXHW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O6/c13-8-2-1-3-9(14)4-5-10(15)6-7-11(16)12(17)18/h9-10,13-15H,1-8H2,(H,17,18)
SMILES (Click to copy)
C(C(=O)CCC(O)CCC(O)CCCCO)(=O)O

Other Databases

HMDB ID
HMDB0031897
PubChem CID
73242171

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 263.62
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 0.94
Molar Refractivity 65.58

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Updated at
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