Structure Database (LMSD)

Systematic Name
5,7,2'-Trihydroxy-8-methoxyflavone 7-glucuronide
Synonyms
LM ID
LMPK12111290
Formula
C22H20O12
Exact Mass
Calculate m/z
476.09548
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)
LPYOOEHZOVSGIO-NUWCDWITSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c1-31-18-13(33-22-17(28)15(26)16(27)20(34-22)21(29)30)7-11(25)14-10(24)6-12(32-19(14)18)8-4-2-3-5-9(8)23/h2-7,15-17,20,22-23,25-28H,1H3,(H,29,30)/t15-,16-,17-,20+,22+/m1/s1
SMILES (Click to copy)
C1(O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@@H](C(=O)O)O2)=C(OC)C2OC(C3C(O)=CC=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FF8GS0001
PubChem CID
44258540

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 388.74
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.48
Molar Refractivity 115.41

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Created at
-
Updated at
23rd Dec 2021