Structure Database (LMSD)

Common Name
Quercetin 3-glucuronide-3'-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112277
Formula
C21H18O16S
Exact Mass
Calculate m/z
558.031561
Status
Curated
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)
BHFKPZSIVFOJEX-ZUGPOPFOSA-N
InChi (Click to copy)
InChI=1S/C21H18O16S/c22-7-4-9(24)12-11(5-7)34-17(6-1-2-8(23)10(3-6)37-38(31,32)33)18(13(12)25)35-21-16(28)14(26)15(27)19(36-21)20(29)30/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15-,16+,19-,21+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OS(=O)(=O)O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGSS002
PubChem CID
44259321

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 425.11
Topological Polar Surface Area 273.02
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.61
Molar Refractivity 122.61

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Created at
-
Updated at
25th Nov 2021