Structure Database (LMSD)

Systematic Name
3-O-β-D-glucopyranosyloxy-1-hydroxy-6-(E)-tetradecene-8,10,12-triyne
Synonyms
LM ID
LMFA05000752
Formula
C20H26O7
Exact Mass
Calculate m/z
378.167855
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bidens pilosa (#42337)
Magnoliopsida (#3398)
Bioactive polyacetylenes from Bidens pilosa L and their anti-inflammatory activity,
Nat Prod Res, 2022
Pubmed ID: 35067120

String Representations

InChiKey (Click to copy)
BBDICNGPTGOCAK-CKPIDSMRSA-N
InChi (Click to copy)
InChI=1S/C20H26O7/c1-2-3-4-5-6-7-8-9-10-11-15(12-13-21)26-20-19(25)18(24)17(23)16(14-22)27-20/h8-9,15-25H,10-14H2,1H3/b9-8+/t15?,16-,17-,18+,19-,20-/m1/s1
SMILES (Click to copy)
C(CC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)CC/C=C/C#CC#CC#CC)O

Other Databases

PubChem CID
10362268

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 385.25
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 1.21
Molar Refractivity 101.77

Admin

Created at
24th Jan 2022
Updated at
24th Jan 2022