Structure Database (LMSD)

Common Name
Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside
Systematic Name
Synonyms
  • Quercetin 3'-methyl ether 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside
LM ID
LMPK12112383
Formula
C40H52O26
Exact Mass
Calculate m/z
948.27469
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)
RLTSFAYAZSBQAN-KWMCMQKHSA-N
InChi (Click to copy)
InChI=1S/C40H52O26/c1-11-22(45)27(50)32(55)38(60-11)66-36-30(53)25(48)20(9-58-37-31(54)28(51)23(46)18(8-41)62-37)64-40(36)59-10-19-24(47)29(52)33(56)39(63-19)65-35-26(49)21-15(44)6-13(42)7-17(21)61-34(35)12-3-4-14(43)16(5-12)57-2/h3-7,11,18-20,22-25,27-33,36-48,50-56H,8-10H2,1-2H3/t11-,18+,19+,20+,22-,23+,24+,25+,27+,28-,29-,30-,31+,32+,33+,36+,37+,38-,39-,40+/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]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FADGS0026
PubChem CID
44259397

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 788.76
Topological Polar Surface Area 425.01
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 26
logP 1.75
Molar Refractivity 222.17

Admin

Created at
-
Updated at
25th Nov 2021