Structure Database (LMSD)

Common Name
Isorhamnetin 3-rhamnosyl-(1->2)-[glucosyl-(1->6)-glucoside]
Systematic Name
Synonyms
  • Quercetin 3'-methyl ether 3-rhamnosyl-(1->2)-[glucosyl-(1->6)-glucoside]
LM ID
LMPK12112381
Formula
C34H42O21
Exact Mass
Calculate m/z
786.221866
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
CEELAVSPTLYCHG-YBOQRESKSA-N
InChi (Click to copy)
InChI=1S/C34H42O21/c1-10-20(39)24(43)28(47)33(50-10)55-31-26(45)22(41)18(9-49-32-27(46)25(44)21(40)17(8-35)52-32)53-34(31)54-30-23(42)19-14(38)6-12(36)7-16(19)51-29(30)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3/t10-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,31+,32+,33-,34-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[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(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FADGS0024
PubChem CID
102065509

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 653.37
Topological Polar Surface Area 343.79
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 2.21
Molar Refractivity 186.48

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Created at
-
Updated at
3rd Jan 2022