Structure Database (LMSD)

Common Name
Isorhamnetin 3-glucuronide-7-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112392
Formula
C22H20O16S
Exact Mass
Calculate m/z
572.047212
Status
Curated
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)
WZDPRCUVWISQMO-NTKSAMNMSA-N
InChi (Click to copy)
InChI=1S/C22H20O16S/c1-34-11-4-7(2-3-9(11)23)18-19(36-22-17(28)15(26)16(27)20(37-22)21(29)30)14(25)13-10(24)5-8(6-12(13)35-18)38-39(31,32)33/h2-6,15-17,20,22-24,26-28H,1H3,(H,29,30)(H,31,32,33)/t15-,16-,17+,20-,22+/m0/s1
SMILES (Click to copy)
C1(OS(=O)(=O)O)=CC2OC(C3C=C(OC)C(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
FL5FADGSS001
PubChem CID
44259406

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 442.41
Topological Polar Surface Area 262.02
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 2.92
Molar Refractivity 127.50

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Created at
-
Updated at
22nd Nov 2021