Structure Database (LMSD)

Common Name
Quercetin 3-(3''-sulfatoglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112165
Formula
C21H20O15S
Exact Mass
Calculate m/z
544.052296
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)
VTNCBBZWEIIJPO-WDHBMTDXSA-N
InChi (Click to copy)
InChI=1S/C21H20O15S/c22-6-13-15(27)19(36-37(30,31)32)17(29)21(34-13)35-20-16(28)14-11(26)4-8(23)5-12(14)33-18(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-27,29H,6H2,(H,30,31,32)/t13-,15-,17-,19+,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](OS(=O)(O)=O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGLS001
PubChem CID
87718641

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 418.96
Topological Polar Surface Area 255.95
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 3.16
Molar Refractivity 122.45

Admin

Created at
-
Updated at
26th Dec 2021