Structure Database (LMSD)

Common Name
Quercetin 7-[xylosyl-(1->2)-rhamnosyl-(1->2)-rhamnosyl]-(1->6)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112254
Formula
C38H48O24
Exact Mass
Calculate m/z
888.25356
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)
MIKYFYAEEWGVMU-GBHAIITNSA-N
InChi (Click to copy)
InChI=1S/C38H48O24/c1-10-21(43)27(49)33(62-38-34(28(50)22(44)11(2)57-38)61-35-30(52)23(45)17(42)8-54-35)37(56-10)55-9-19-24(46)26(48)31(53)36(60-19)58-13-6-16(41)20-18(7-13)59-32(29(51)25(20)47)12-3-4-14(39)15(40)5-12/h3-7,10-11,17,19,21-24,26-28,30-31,33-46,48-53H,8-9H2,1-2H3/t10-,11-,17+,19+,21-,22-,23-,24+,26-,27+,28+,30+,31+,33+,34+,35-,36+,37+,38-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O[C@H]5[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0089
PubChem CID
44259298

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 7
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 736.58
Topological Polar Surface Area 395.55
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 2.54
Molar Refractivity 208.86

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Created at
-
Updated at
4th Oct 2021