Structure Database (LMSD)

Common Name
Galangin 3-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111633
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
HEAQNIWCWRHODF-BOHKYVEDSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-9-15(24)17(26)18(27)21(28-9)30-20-16(25)14-12(23)7-11(22)8-13(14)29-19(20)10-5-3-2-4-6-10/h2-9,15,17-18,21-24,26-27H,1H3/t9-,15-,17+,18+,21-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FA9GS0001
PubChem CID
44258723

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.41
Molar Refractivity 106.90

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Created at
-
Updated at
12th Nov 2021