Structure Database (LMSD)

Common Name
Quercetin 3-(6''-p-hydroxybenzoylgalactoside)
Systematic Name
Synonyms
LM ID
LMPK12112070
Formula
C28H24O14
Exact Mass
Calculate m/z
584.11661
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)
ODOAOGXWFNLKLU-LPLXGARPSA-N
InChi (Click to copy)
InChI=1S/C28H24O14/c29-13-4-1-11(2-5-13)27(38)39-10-19-21(34)23(36)24(37)28(41-19)42-26-22(35)20-17(33)8-14(30)9-18(20)40-25(26)12-3-6-15(31)16(32)7-12/h1-9,19,21,23-24,28-34,36-37H,10H2/t19-,21+,23+,24-,28+/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(C4C=CC(O)=CC=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
85151
METABOLOMICS ID
FL5FACGA0030
PubChem CID
91666354

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 478.94
Topological Polar Surface Area 238.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 3.65
Molar Refractivity 143.44

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Created at
-
Updated at
23rd Dec 2021