Structure Database (LMSD)

Common Name
Tricetin 3',4'-dimethyl ether 7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110877
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)
OVXXACUGBPARGL-VLXBDIDVSA-N
InChi (Click to copy)
InChI=1S/C23H22O13/c1-32-15-4-8(3-12(26)20(15)33-2)13-7-11(25)16-10(24)5-9(6-14(16)35-13)34-23-19(29)17(27)18(28)21(36-23)22(30)31/h3-7,17-19,21,23-24,26-29H,1-2H3,(H,30,31)/t17-,18-,19+,21-,23+/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)=CC2OC(C3C=C(OC)C(OC)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAKGS0001
PubChem CID
44258280

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
21st Nov 2021