Structure Database (LMSD)

Systematic Name
5,7,8,2'-Tetrahydroxyflavone 7-glucuronide
Synonyms
LM ID
LMPK12111295
Formula
C21H18O12
Exact Mass
Calculate m/z
462.07983
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)
WGXBGWWLLVKSCI-BHWDSYMASA-N
InChi (Click to copy)
InChI=1S/C21H18O12/c22-8-4-2-1-3-7(8)11-5-9(23)13-10(24)6-12(14(25)18(13)31-11)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21-22,24-28H,(H,29,30)/t15-,16-,17+,19-,21+/m0/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(O)C2OC(C3C(O)=CC=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FF8GS0006
PubChem CID
44258545

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 371.44
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.18
Molar Refractivity 110.53

Admin

Created at
-
Updated at
23rd Dec 2021