Structure Database (LMSD)

Common Name
8-C-Methylquercetin 3-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112166
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
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)
AQYUIVQHEYVIIK-FXLQFPEBSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c1-7-10(23)5-12(25)14-16(28)20(32-21-17(29)15(27)13(26)6-30-21)19(31-18(7)14)8-2-3-9(22)11(24)4-8/h2-5,13,15,17,21-27,29H,6H2,1H3/t13-,15+,17-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C(C)C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGM0001
PubChem CID
44259214

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.74
Molar Refractivity 110.35

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Created at
-
Updated at
27th Sep 2021