Structure Database (LMSD)

Common Name
Quercetin 3-(2G-rhamnosylrutinoside)-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112136
Formula
C39H50O25
Exact Mass
Calculate m/z
918.264126
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)
XGAPXPDRYJCAOH-CWVQPVGISA-N
InChi (Click to copy)
InChI=1S/C39H50O25/c1-10-21(44)26(49)30(53)36(57-10)56-9-19-24(47)29(52)35(64-37-31(54)27(50)22(45)11(2)58-37)39(62-19)63-34-25(48)20-16(43)6-13(59-38-32(55)28(51)23(46)18(8-40)61-38)7-17(20)60-33(34)12-3-4-14(41)15(42)5-12/h3-7,10-11,18-19,21-24,26-32,35-47,49-55H,8-9H2,1-2H3/t10-,11-,18+,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+,31+,32+,35+,36+,37-,38+,39-/m0/s1
SMILES (Click to copy)
C1(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0051
PubChem CID
16108209

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 762.67
Topological Polar Surface Area 415.78
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 25
logP 1.84
Molar Refractivity 215.48

Admin

Created at
-
Updated at
25th Sep 2021