Structure Database (LMSD)

Common Name
Astilbin
Systematic Name
Taxifolin 3-O-rhamnoside
Synonyms
LM ID
LMPK12140722
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Astilbe thunbergii (#657408)
Magnoliopsida (#3398)
On the constituents of Astilbe thubergii Miquel,
Yakugaku Zasshi, 1952

String Representations

InChiKey (Click to copy)
ZROGCCBNZBKLEL-MPRHSVQHSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)[C@@H]([C@@H](C3=CC=C(O)C(O)=C3)OC=2C=1)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1

Other Databases

Wikipedia
Astilbin
CHEBI ID
38200
PubChem CID
119258

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 378.83
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.76
Molar Refractivity 107.54

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Created at
27th Apr 2023
Updated at
27th Apr 2023