Structure Database (LMSD)

Common Name
Quercetin 3-(2''-galloylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112215
Formula
C28H24O15
Exact Mass
Calculate m/z
600.111525
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)
KTTNFIOZYNBKEY-YIOJSCHVSA-N
InChi (Click to copy)
InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](OC(C4C=C(O)C(O)=C(O)C=4)=O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0050
PubChem CID
10031482

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 487.73
Topological Polar Surface Area 259.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 3.80
Molar Refractivity 144.86

Admin

Created at
-
Updated at
3rd Jan 2022