Structure Database (LMSD)

Systematic Name
5,7,2',6'-Tetrahydroxyflavone 2'-O-glucoside
Synonyms
LM ID
LMPK12110122
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Active
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)
YLCGMXKVTQXMCZ-CMWLGVBASA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-12-3-1-2-9(24)17(12)14-6-11(26)16-10(25)4-8(23)5-13(16)30-14/h1-6,15,18-25,27-29H,7H2/t15-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=C2OC(C3C(O)=CC=CC=3O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FA8GS0006
PubChem CID
102445445

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.37
Molar Refractivity 110.47

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Created at
-
Updated at
23rd Sep 2021