Structure Database (LMSD)

Common Name
Quercetin 3-(6''-galloylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112141
Formula
C28H24O16
Exact Mass
Calculate m/z
616.10644
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)
FMQQLXJREAGPHS-OAYLZIFXSA-N
InChi (Click to copy)
InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,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=C(O)C(O)=C(O)C=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0056
PubChem CID
9830456

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
3rd Jan 2022