Structure Database (LMSD)

OH HO HO O O O O HO O O O O O OH OH O O
Common Name
6-Methoxykaempferol 3,7-bis(3-acetylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112845
Formula
C32H36O17
Exact Mass
Calculate m/z
692.195255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
OLDCKGQTUGLRNW-MHIZJTBXSA-N
InChi (Click to copy)
InChI=1S/C32H36O17/c1-11-20(36)28(45-13(3)33)24(40)31(43-11)48-18-10-17-19(22(38)27(18)42-5)23(39)30(26(47-17)15-6-8-16(35)9-7-15)49-32-25(41)29(46-14(4)34)21(37)12(2)44-32/h6-12,20-21,24-25,28-29,31-32,35-38,40-41H,1-5H3/t11-,12-,20-,21-,24+,25+,28+,29+,31-,32-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](OC(=O)C)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FEAGS0019
PubChem CID
14502653

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 590.69
Topological Polar Surface Area 254.48
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 17
logP 4.20
Molar Refractivity 168.09

Admin

Created at
-
Updated at
22nd Dec 2021