Structure Database (LMSD)

Common Name
Gossypetin 8-glucuronide-3-sulfate
Systematic Name
Synonyms
LM ID
LMPK12113221
Formula
C21H18O17S
Exact Mass
Calculate m/z
574.026477
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)
HUZYIABAGFALTN-WNOSPCDLSA-N
InChi (Click to copy)
InChI=1S/C21H18O17S/c22-6-2-1-5(3-7(6)23)15-18(38-39(32,33)34)11(26)10-8(24)4-9(25)16(17(10)35-15)36-21-14(29)12(27)13(28)19(37-21)20(30)31/h1-4,12-14,19,21-25,27-29H,(H,30,31)(H,32,33,34)/t12-,13-,14+,19-,21+/m0/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C2OC(C3C=C(O)C(O)=CC=3)=C(OS(=O)(=O)O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGSS002
PubChem CID
21722020

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 433.90
Topological Polar Surface Area 293.25
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.32
Molar Refractivity 124.28

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Created at
-
Updated at
4th Nov 2021