Structure Database (LMSD)

Common Name
Quercetin 3-xyloside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112197
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
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)
LKCWNKWQDHJLCT-OAQZHQCOSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c1-8-17(31)20(34)22(36)26(38-8)39-10-5-13(29)16-15(6-10)40-23(9-2-3-11(27)12(28)4-9)24(19(16)33)41-25-21(35)18(32)14(30)7-37-25/h2-6,8,14,17-18,20-22,25-32,34-36H,7H2,1H3/t8-,14+,17-,18-,20+,21+,22+,25-,26-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0032
PubChem CID
44259241

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.36
Molar Refractivity 139.49

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Created at
-
Updated at
1st Oct 2021