Structure Database (LMSD)

Common Name
Quercetin 5,3',4'-trimethyl ether 3-galactosyl-(1->2)-rhamnoside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112549
Formula
C36H46O20
Exact Mass
Calculate m/z
798.25825
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)
SPHYILLAWJQCEK-POYBCLNVSA-N
InChi (Click to copy)
InChI=1S/C36H46O20/c1-12-22(38)26(42)29(45)34(50-12)52-15-9-18(49-5)21-19(10-15)53-31(14-6-7-16(47-3)17(8-14)48-4)32(25(21)41)55-36-33(28(44)23(39)13(2)51-36)56-35-30(46)27(43)24(40)20(11-37)54-35/h6-10,12-13,20,22-24,26-30,33-40,42-46H,11H2,1-5H3/t12-,13-,20+,22-,23-,24-,26+,27-,28+,29+,30+,33+,34-,35-,36-/m0/s1
SMILES (Click to copy)
C1C=C(OC)C(OC)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(OC)=CC(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FBFGS0001
PubChem CID
44259533

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 679.18
Topological Polar Surface Area 301.56
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 20
logP 3.20
Molar Refractivity 194.45

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Created at
-
Updated at
13th Dec 2021