Structure Database (LMSD)

Common Name
Atractylode B
Systematic Name
(3S,4E,6E,12E)-14-hydroxy-1-(propionylo-xy) tetradeca-4,6,12-trien-8,10-diyn-3-yl 3-methylbutanoate
Synonyms
LM ID
LMFA07100021
Formula
C22H28O5
Exact Mass
Calculate m/z
372.193676
Sum Composition
SFE 22:8;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

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

String Representations

InChiKey (Click to copy)
KBQMKEOICHTDMM-IILKPLGVSA-N
InChi (Click to copy)
InChI=1S/C22H28O5/c1-4-21(24)26-17-15-20(27-22(25)18-19(2)3)14-12-10-8-6-5-7-9-11-13-16-23/h8,10-14,19-20,23H,4,15-18H2,1-3H3/b10-8+,13-11+,14-12+/t20-/m1/s1
SMILES (Click to copy)
C(C[C@H](OC(CC(C)C)=O)/C=C/C=C/C#CC#C/C=C/CO)OC(=O)CC

Calculated Physicochemical Properties

Heavy Atoms 27
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 409.35
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.81
Molar Refractivity 106.75

Admin

Created at
30th Oct 2025
Updated at
7th Nov 2025