Structure Database (LMSD)

Systematic Name
5,2'-Dihydroxy-7,8,6'-trimethoxyflavone 2'-glucuronide
Synonyms
LM ID
LMPK12111297
Formula
C24H24O13
Exact Mass
Calculate m/z
520.121695
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)
PQLPFYVPSLASRG-YPQORGHUSA-N
InChi (Click to copy)
InChI=1S/C24H24O13/c1-32-11-5-4-6-12(36-24-19(29)17(27)18(28)22(37-24)23(30)31)16(11)13-7-9(25)15-10(26)8-14(33-2)20(34-3)21(15)35-13/h4-8,17-19,22,24,26-29H,1-3H3,(H,30,31)/t17-,18-,19+,22-,24+/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=3OC)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FF8GS0008
PubChem CID
44258547

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 432.13
Topological Polar Surface Area 196.65
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 2.79
Molar Refractivity 126.85

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Created at
-
Updated at
23rd Dec 2021