Structure Database (LMSD)

Common Name
Tamarixetin 3-glucoside-7-sulfate
Systematic Name
Synonyms
  • Quercetin 4'-methyl ether 3-glucoside-7-sulfate
LM ID
LMPK12112409
Formula
C22H22O15S
Exact Mass
Calculate m/z
558.067947
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)
HDCDAUMQECHFOE-LFXZADKFSA-N
InChi (Click to copy)
InChI=1S/C22H22O15S/c1-33-12-3-2-8(4-10(12)24)20-21(36-22-19(29)18(28)16(26)14(7-23)35-22)17(27)15-11(25)5-9(6-13(15)34-20)37-38(30,31)32/h2-6,14,16,18-19,22-26,28-29H,7H2,1H3,(H,30,31,32)/t14-,16-,18+,19-,22+/m1/s1
SMILES (Click to copy)
C1(OS(=O)(=O)O)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAEGLS001
PubChem CID
44584193

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 436.26
Topological Polar Surface Area 244.95
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 3.11
Molar Refractivity 127.44

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Created at
-
Updated at
20th Dec 2021