Structure Database (LMSD)

Common Name
Astringin
Systematic Name
Synonyms
LM ID
LMPK13090007
Formula
C20H22O9
Exact Mass
Calculate m/z
406.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

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

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

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
-
Updated at
5th Feb 2022