Structure Database (LMSD)

Common Name
Chuanxiongoside A
Systematic Name
10-β-D-glucopyranosyloxy-deca-8Z-en-4,6-diynoic acid
Synonyms
LM ID
LMFA01050586
Formula
C16H20O8
Exact Mass
Calculate m/z
340.11582
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ligusticum chuanxiong (#2689076)
Magnoliopsida (#3398)
Three new compounds from the rhizome of Ligusticum chuanxiong and their anti-inflammation activities.,
J Asian Nat Prod Res, 2020
Pubmed ID: 32820957

String Representations

InChiKey (Click to copy)
OEFUSTCDLNBWLI-XRIQKJLKSA-N
InChi (Click to copy)
InChI=1S/C16H20O8/c17-10-11-13(20)14(21)15(22)16(24-11)23-9-7-5-3-1-2-4-6-8-12(18)19/h5,7,11,13-17,20-22H,6,8-10H2,(H,18,19)/b7-5-/t11-,13-,14+,15-,16-/m1/s1
SMILES (Click to copy)
C(CCC#CC#C/C=C\CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)(=O)O

Other Databases

PubChem CID
171119597

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 327.48
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 0.23
Molar Refractivity 84.82

Admin

Created at
24th Aug 2020
Updated at
5th Feb 2021