Structure Database (LMSD)

Common Name
8-Hydroxytricetin 7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12111408
Formula
C21H18O14
Exact Mass
Calculate m/z
494.06966
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
GEISOXGZDVPJOC-BHWDSYMASA-N
InChi (Click to copy)
InChI=1S/C21H18O14/c22-6-3-10(5-1-8(24)13(26)9(25)2-5)33-18-12(6)7(23)4-11(14(18)27)34-21-17(30)15(28)16(29)19(35-21)20(31)32/h1-4,15-17,19,21,23-30H,(H,31,32)/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=C(O)C(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFGGS0001
PubChem CID
14162690

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 389.02
Topological Polar Surface Area 249.88
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 1.59
Molar Refractivity 113.86

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Created at
-
Updated at
4th Nov 2021