Structure Database (LMSD)

Common Name
Quercetin 3-methyl ether 5-glucoside-3'-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112715
Formula
C22H22O15S
Exact Mass
Calculate m/z
558.067947
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)
KKOARJDNEWBYPV-UKWZQOBBSA-N
InChi (Click to copy)
InChI=1S/C22H22O15S/c1-33-21-17(27)15-12(34-20(21)8-2-3-10(25)11(4-8)37-38(30,31)32)5-9(24)6-13(15)35-22-19(29)18(28)16(26)14(7-23)36-22/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)
C1C(OS(=O)(=O)O)=C(O)C=CC=1C1=C(OC)C(=O)C2C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FDCGSS001
PubChem CID
44259673

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
26th Dec 2021