Structure Database (LMSD)

Common Name
Resokaempferol 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111548
Formula
C21H20O10
Exact Mass
Calculate m/z
432.10565
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
QJSUUYYTPBALTL-OACYRQNASA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c22-8-14-16(26)17(27)18(28)21(30-14)31-20-15(25)12-6-5-11(24)7-13(12)29-19(20)9-1-3-10(23)4-2-9/h1-7,14,16-18,21-24,26-28H,8H2/t14-,16-,17+,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL5F1AGL0001
PubChem CID
56840252

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 356.50
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.67
Molar Refractivity 108.80

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Created at
-
Updated at
27th Oct 2021