Structure Database (LMSD)

Common Name
Quercetin 3-glucuronide-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112201
Formula
C27H28O18
Exact Mass
Calculate m/z
640.12757
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)
FZJHCRDUXLHHKI-DGMRPHBWSA-N
InChi (Click to copy)
InChI=1S/C27H28O18/c28-6-13-15(32)17(34)20(37)26(43-13)41-8-4-11(31)14-12(5-8)42-22(7-1-2-9(29)10(30)3-7)23(16(14)33)44-27-21(38)18(35)19(36)24(45-27)25(39)40/h1-5,13,15,17-21,24,26-32,34-38H,6H2,(H,39,40)/t13-,15-,17+,18+,19+,20-,21-,24+,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0036
PubChem CID
101005581

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 515.62
Topological Polar Surface Area 310.87
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 1.08
Molar Refractivity 147.97

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Created at
-
Updated at
22nd Nov 2021