Structure Database (LMSD)

Common Name
Quercetin 4'-(6''-galloylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112218
Formula
C28H24O16
Exact Mass
Calculate m/z
616.106441
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)
DJKLSYQJVKLXFN-JXOXKRRHSA-N
InChi (Click to copy)
InChI=1S/C28H24O16/c29-11-6-13(31)19-17(7-11)42-26(24(38)22(19)36)9-1-2-16(12(30)3-9)43-28-25(39)23(37)21(35)18(44-28)8-41-27(40)10-4-14(32)20(34)15(33)5-10/h1-7,18,21,23,25,28-35,37-39H,8H2/t18-,21-,23+,25-,28-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C5C=C(O)C(O)=C(O)C=5)=O)O4)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0053
PubChem CID
88443112

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 496.52
Topological Polar Surface Area 279.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 3.06
Molar Refractivity 146.77

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Created at
-
Updated at
29th Nov 2021