Structure Database (LMSD)

Systematic Name
5,2',6'-Trihydroxy-7,8-dimethoxyflavone 2'-glucuronide
Synonyms
LM ID
LMPK12111296
Formula
C23H22O13
Exact Mass
Calculate m/z
506.106045
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)
MBIYPXWFHDINAY-USFRMQJTSA-N
InChi (Click to copy)
InChI=1S/C23H22O13/c1-32-13-7-10(26)14-9(25)6-12(34-20(14)19(13)33-2)15-8(24)4-3-5-11(15)35-23-18(29)16(27)17(28)21(36-23)22(30)31/h3-7,16-18,21,23-24,26-29H,1-2H3,(H,30,31)/t16-,17-,18+,21-,23+/m0/s1
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=CC=3O)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FF8GS0007
PubChem CID
44258546

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 414.83
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.49
Molar Refractivity 121.97

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Created at
-
Updated at
23rd Dec 2021