Structure Database (LMSD)

Common Name
Astringin
Systematic Name
Synonyms
LM ID
LMPK13090007
Status
Active
Exact Mass
Calculate m/z
406.126385
Formula
C20H22O9
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

String Representations

InChiKey (Click to copy)
PERPNFLGJXUDDW-CUYWLFDKSA-N
InChi (Click to copy)
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
SMILES (Click to copy)
C1=C(O)C=C(/C=C/C2=CC(O)=C(O)C=C2)C=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Picea sitchensis (#3332)
Pinopsida (#58019)
Astringin and isorhapontin distribution in Sitka spruce trees,
Phytochemistry, 1991

Other Databases

Wikipedia
Astringin
KEGG ID
C10245
CHEBI ID
2899
PubChem CID
5281712
Cayman ID
27979

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 356.31
Topological Polar Surface Area 162.14
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 1.87
Molar Refractivity 104.25

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Created at
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Updated at
5th Feb 2022