Structure Database (LMSD)

Common Name
Quercetin 3-rhamnoside-3'-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112279
Formula
C21H20O14S
Exact Mass
Calculate m/z
528.057382
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)
AFTZRPOSTUJNEO-HQBVPOQASA-N
InChi (Click to copy)
InChI=1S/C21H20O14S/c1-7-15(25)17(27)18(28)21(32-7)34-20-16(26)14-11(24)5-9(22)6-13(14)33-19(20)8-2-3-10(23)12(4-8)35-36(29,30)31/h2-7,15,17-18,21-25,27-28H,1H3,(H,29,30,31)/t7-,15-,17+,18+,21-/m0/s1
SMILES (Click to copy)
C1C(OS(=O)(=O)O)=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGSS004
PubChem CID
11800295

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 410.17
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.55
Molar Refractivity 120.65

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Created at
-
Updated at
23rd Dec 2021