Structure Database (LMSD)

Common Name
Quercetin 3-xylosyl-(1->2)-rhamnoside-4'-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112209
Formula
C32H38O19
Exact Mass
Calculate m/z
726.200735
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)
JIINARRBYAJOMI-SODMSPRASA-N
InChi (Click to copy)
InChI=1S/C32H38O19/c1-9-19(37)23(41)26(44)31(46-9)49-16-4-3-11(5-13(16)34)27-28(22(40)18-14(35)6-12(33)7-17(18)48-27)50-32-29(24(42)20(38)10(2)47-32)51-30-25(43)21(39)15(36)8-45-30/h3-7,9-10,15,19-21,23-26,29-39,41-44H,8H2,1-2H3/t9-,10-,15+,19-,20-,21-,23+,24+,25+,26+,29+,30-,31-,32-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=CC=3)=C(O[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)C)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0044
PubChem CID
102048839

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 601.19
Topological Polar Surface Area 314.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.65
Molar Refractivity 173.27

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Created at
-
Updated at
1st Oct 2021