Structure Database (LMSD)

Common Name
Tamarixetin 3-rutinoside-7-rhamnoside
Systematic Name
Synonyms
  • Quercetin 4'-methyl ether 3-rutinoside-7-rhamnoside
LM ID
LMPK12112408
Formula
C34H42O20
Exact Mass
Calculate m/z
770.22695
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)
ODKLFPBKAZKEOV-PWLCKQIRSA-N
InChi (Click to copy)
InChI=1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-15(36)7-13(51-33-28(45)25(42)21(38)11(2)50-33)8-17(19)52-30(31)12-4-5-16(47-3)14(35)6-12/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,29+,32+,33-,34-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAEGL0004
PubChem CID
44259415

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 644.58
Topological Polar Surface Area 323.56
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 2.60
Molar Refractivity 184.68

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Created at
-
Updated at
24th Sep 2021