Structure Database (LMSD)

Common Name
Quercetin 3-(6''-malonylglucoside)-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112264
Formula
C30H32O20
Exact Mass
Calculate m/z
712.1487
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)
ZLQYEKDHCDLAGO-DDGSWIOPSA-N
InChi (Click to copy)
InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)/t15-,16-,20-,21-,23+,24+,25-,26-,29-,30+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)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
FL5FACGS0111
PubChem CID
101712275

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 582.46
Topological Polar Surface Area 337.17
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 1.29
Molar Refractivity 164.04

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Created at
-
Updated at
4th Jan 2022