Structure Database (LMSD)

Common Name
8-Hydroxyluteolin 8-glucoside-3'-sulfate
Systematic Name
Synonyms
LM ID
LMPK12111393
Formula
C21H20O15S
Exact Mass
Calculate m/z
544.052297
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)
YTDZJZMYSLBDSK-OACYRQNASA-N
InChi (Click to copy)
InChI=1S/C21H20O15S/c22-6-14-16(27)17(28)18(29)21(34-14)35-19-11(26)4-9(24)15-10(25)5-12(33-20(15)19)7-1-2-8(23)13(3-7)36-37(30,31)32/h1-5,14,16-18,21-24,26-29H,6H2,(H,30,31,32)/t14-,16-,17+,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(OS(=O)(O)=O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFCGSS001
PubChem CID
44258611

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 2.81
Molar Refractivity 122.55

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Created at
-
Updated at
25th Dec 2021