Structure Database (LMSD)

Common Name
Quercetin 3-[(6''-feruloylglucosyl)-(1->2)-beta-arabinopyranoside]-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112271
Formula
C42H46O24
Exact Mass
Calculate m/z
934.23791
Status
Active
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)
FRAGXEORXUIKAD-AJMAAKASSA-N
InChi (Click to copy)
InChI=1S/C42H46O24/c1-58-23-8-15(2-5-19(23)45)3-7-27(49)59-14-26-31(52)34(55)36(57)41(64-26)66-39-29(50)22(48)13-60-42(39)65-38-32(53)28-21(47)10-17(61-40-35(56)33(54)30(51)25(12-43)63-40)11-24(28)62-37(38)16-4-6-18(44)20(46)9-16/h2-11,22,25-26,29-31,33-36,39-48,50-52,54-57H,12-14H2,1H3/b7-3+/t22-,25+,26+,29-,30+,31+,33-,34-,35+,36+,39+,40+,41-,42-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(OC)C=4)=O)O3)[C@@H](O)[C@@H](O)CO2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0118
PubChem CID
44259315

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 781.68
Topological Polar Surface Area 390.32
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 24
logP 3.14
Molar Refractivity 224.64

Admin

Created at
-
Updated at
4th Jan 2022