Structure Database (LMSD)

Common Name
Isorhamnetin 3-xylosyl-(1->3)-rhamnosyl-(1->6)-glucoside
Systematic Name
Synonyms
  • Quercetin 3'-methyl ether 3-xylosyl-(1->3)-rhamnosyl-(1->6)-glucoside
LM ID
LMPK12112380
Formula
C33H40O20
Exact Mass
Calculate m/z
756.211301
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)
GUDFTJNDUNRMLG-XJHHULBCSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-10-20(38)29(52-31-25(43)21(39)15(37)8-47-31)27(45)32(49-10)48-9-18-22(40)24(42)26(44)33(51-18)53-30-23(41)19-14(36)6-12(34)7-17(19)50-28(30)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-22,24-27,29,31-40,42-45H,8-9H2,1-2H3/t10-,15+,18+,20-,21-,22+,24-,25+,26+,27+,29+,31-,32+,33-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FADGS0023
PubChem CID
15923527

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 323.56
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 2.56
Molar Refractivity 179.97

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Created at
-
Updated at
3rd Oct 2021