Structure Database (LMSD)

HO O HO OH OH OH OH O O OH O OH O O O
Common Name
Quercetin 3-(6''-malonylgalactoside)
Systematic Name
Synonyms
LM ID
LMPK12112068
Formula
C24H22O15
Exact Mass
Calculate m/z
550.095875
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
NBQPHANHNTWDML-YYYZAYPPSA-N
InChi (Click to copy)
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18+,20+,21-,24+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](COC(CC(O)=O)=O)O3)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FACGA0028
PubChem CID
71430793

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 447.07
Topological Polar Surface Area 255.95
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.10
Molar Refractivity 128.26

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Created at
-
Updated at
28th Nov 2021