Structure Database (LMSD)

Common Name
Isorhamnetin 3-rhamnosyl-(1->6)-(2''-acetylglucoside)
Systematic Name
Synonyms
  • Quercetin 3'-methyl ether 3-rhamnosyl-(1->6)-(2''-acetylglucoside)
LM ID
LMPK12112388
Formula
C30H34O17
Exact Mass
Calculate m/z
666.179605
Status
Active
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)
HVTVSIKZCOWXGV-HWXBTJPQSA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c1-10-20(35)23(38)25(40)29(43-10)42-9-18-21(36)24(39)28(44-11(2)31)30(46-18)47-27-22(37)19-15(34)7-13(32)8-17(19)45-26(27)12-4-5-14(33)16(6-12)41-3/h4-8,10,18,20-21,23-25,28-30,32-36,38-40H,9H2,1-3H3/t10-,18+,20-,21+,23+,24-,25+,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FADGS0031
PubChem CID
10032376

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 558.73
Topological Polar Surface Area 268.64
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 3.24
Molar Refractivity 160.35

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Created at
-
Updated at
3rd Jan 2022