Structure Database (LMSD)

Common Name
Quercetin 3,3',4'-triglucoside
Systematic Name
Synonyms
LM ID
LMPK12112249
Formula
C33H40O22
Exact Mass
Calculate m/z
788.20113
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)
ORLCCXFOUIQWHP-GZIDCZEMSA-N
InChi (Click to copy)
InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)50-12-2-1-9(3-13(12)51-32-27(47)24(44)20(40)16(7-35)53-32)29-30(22(42)18-11(38)4-10(37)5-14(18)49-29)55-33-28(48)25(45)21(41)17(8-36)54-33/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0084
PubChem CID
101124189

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 644.86
Topological Polar Surface Area 375.02
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 22
logP 0.46
Molar Refractivity 183.69

Admin

Created at
-
Updated at
1st Dec 2021