Structure Database (LMSD)

Common Name
6-Hydroxykaempferol 3-rutinoside
Systematic Name
5,6,7,4'-Tetrahydroxyflavonol 3-O-rutinoside
Synonyms
LM ID
LMPK12112846
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
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)
QYRJNVCANQPMCH-QGAVNTNWSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-15(30)20(35)22(37)26(40-8)39-7-13-17(32)21(36)23(38)27(42-13)43-25-19(34)14-12(6-11(29)16(31)18(14)33)41-24(25)9-2-4-10(28)5-3-9/h2-6,8,13,15,17,20-23,26-33,35-38H,7H2,1H3/t8-,13+,15-,17+,20+,21-,22+,23+,26+,27-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=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](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=C(O)C(O)=CC=2O1

References

Taxonomy Information

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

Other Databases

CHEBI ID
66215
METABOLOMICS ID
FL5FEAGS0021
PubChem CID
10371537

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 2.36
Molar Refractivity 145.91

Admin

Created at
-
Updated at
24th Sep 2021