Structure Database (LMSD)

Common Name
Quercetin 7-methyl ether 3-alpha-L-arabinopyranosyl-(1->3)-[galactosyl-(1->6)-galactoside]
Systematic Name
Synonyms
  • Rhamnetin 3-alpha-L-arabinopyranosyl-(1->3)-[galactosyl-(1->6)-galactoside]
LM ID
LMPK12112621
Formula
C33H40O21
Exact Mass
Calculate m/z
772.206215
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)
BIMRVPWDONYFME-VPUDMVESSA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c1-47-11-5-14(37)19-16(6-11)50-28(10-2-3-12(35)13(36)4-10)30(23(19)42)54-33-27(46)29(53-32-25(44)20(39)15(38)8-48-32)22(41)18(52-33)9-49-31-26(45)24(43)21(40)17(7-34)51-31/h2-6,15,17-18,20-22,24-27,29,31-41,43-46H,7-9H2,1H3/t15-,17+,18+,20-,21-,22-,24-,25+,26+,27+,29-,31+,32-,33-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)CO3)[C@@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCCGS0011
PubChem CID
44259600

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 636.07
Topological Polar Surface Area 343.79
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 1.82
Molar Refractivity 181.87

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Created at
-
Updated at
4th Jan 2022