Structure Database (LMSD)

Common Name
Quercetin 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside]
Systematic Name
Synonyms
  • Rhamnetin 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside]
LM ID
LMPK12112622
Formula
C33H38O20
Exact Mass
Calculate m/z
754.19565
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)
LBWBQACKWAITFN-AZOHPAJYSA-N
InChi (Click to copy)
InChI=1S/C33H38O20/c1-32(45,8-20(38)39)9-21(40)48-10-19-23(41)25(43)28(53-31-29(44)33(46,11-34)12-49-31)30(51-19)52-27-24(42)22-17(37)6-14(47-2)7-18(22)50-26(27)13-3-4-15(35)16(36)5-13/h3-7,19,23,25,28-31,34-37,41,43-46H,8-12H2,1-2H3,(H,38,39)/t19-,23+,25+,28-,29+,30+,31+,32?,33-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO3)(CO)O)[C@@H](O)[C@@H](O)[C@@H](COC(CC(C)(O)CC(=O)O)=O)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCCGS0012
PubChem CID
21668679

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 5
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 634.36
Topological Polar Surface Area 326.17
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 20
logP 2.73
Molar Refractivity 178.06

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Created at
-
Updated at
2nd Jan 2022