Structure Database (LMSD)

Common Name
Scutellarein 7-methyl ether 6-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111145
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
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)
JSUJHPSAVAWXEN-GSVZXUNASA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-30-14-7-13-16(11(25)6-12(31-13)9-2-4-10(24)5-3-9)18(27)21(14)33-22-20(29)19(28)17(26)15(8-23)32-22/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22+/m1/s1
SMILES (Click to copy)
C1C(C2=CC(=O)C3C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=CC=3O2)=CC=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FEAGS0041
PubChem CID
52946745

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.68
Molar Refractivity 115.35

Admin

Created at
-
Updated at
15th Nov 2021