Structure Database (LMSD)

Common Name
Quercetin 3-glucoside-7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12112102
Formula
C27H28O18
Exact Mass
Calculate m/z
640.12757
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)
KUHVZFKJXHIRDW-BCZMJCJDSA-N
InChi (Click to copy)
InChI=1S/C27H28O18/c28-6-13-15(32)17(34)20(37)27(43-13)44-23-16(33)14-11(31)4-8(41-26-21(38)18(35)19(36)24(45-26)25(39)40)5-12(14)42-22(23)7-1-2-9(29)10(30)3-7/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](C(=O)O)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](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0017
PubChem CID
14841207

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

Admin

Created at
-
Updated at
25th Nov 2021