LIPID MAPS

Structure Database (LMSD)

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Common Name

Atractylode A

Systematic Name

5S-hydroxy-5-[(1′E,7′E)-nona-1′,7′-dien-3′,5′-diyn-1-yl]furan-2(5H)-one

Synonyms

LM ID

LMFA07040217

Formula

C₁₃H₁₀O₃

Exact Mass

Calculate m/z

214.062995

Sum Composition

FA 13:8;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Atractylodes chinensis (#69404)

Magnoliopsida (#3398)

Four new polyynes and sesquiterpenoids from Atractylodes chinensis.,
Fitoterapia, 2025

Pubmed ID: 41083077

DOI: 10.1016/j.fitote.2025.106927

String Representations

InChiKey (Click to copy)

ORLMBYRFVUFSLZ-FLTQEINESA-N

InChi (Click to copy)

InChI=1S/C13H10O3/c1-2-3-4-5-6-7-8-10-13(15)11-9-12(14)16-13/h2-3,8-11,15H,1H3/b3-2+,10-8+/t13-/m0/s1

SMILES (Click to copy)

[C@]1(O)(C=CC(=O)O1)/C=C/C#CC#C/C=C/C

Calculated Physicochemical Properties

Heavy Atoms 16

Rings 1

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 226.35

Topological Polar Surface Area 48.60

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 1.21

Molar Refractivity 60.20

Admin

Created at

30th Oct 2025

Updated at