Structure Database (LMSD)

Common Name
Kaempferol 3-glucuronide-7-sulfate
Systematic Name
Synonyms
LM ID
LMPK12111974
Formula
C21H18O15S
Exact Mass
Calculate m/z
542.036647
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
MSJQTZZHOBJVQR-ZUGPOPFOSA-N
InChi (Click to copy)
InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)17-18(34-21-16(27)14(25)15(26)19(35-21)20(28)29)13(24)12-10(23)5-9(6-11(12)33-17)36-37(30,31)32/h1-6,14-16,19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15-,16+,19-,21+/m0/s1
SMILES (Click to copy)
C1(OS(=O)(=O)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)=C1

Other Databases

METABOLOMICS ID
FL5FAAGSS001
PubChem CID
44259044

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 416.32
Topological Polar Surface Area 252.79
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 2.91
Molar Refractivity 120.95

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Created at
-
Updated at
2nd Nov 2021