Structure Database (LMSD)

Common Name
6-Methoxykaempferol 3-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12112833
Formula
Exact Mass
Calculate m/z
492.090395
Status
Curated


Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SADAYGMLZASKCJ-NBHZVLNVSA-N
InChi (Click to copy)
InChI=1S/C22H20O13/c1-32-18-9(24)6-10-11(12(18)25)13(26)19(17(33-10)7-2-4-8(23)5-3-7)34-22-16(29)14(27)15(28)20(35-22)21(30)31/h2-6,14-16,20,22-25,27-29H,1H3,(H,30,31)/t14-,15-,16+,20-,22+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.53
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.19
Molar Refractivity 117.08

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Created at
-
Updated at
3rd Nov 2021