Structure Database (LMSD)

Common Name
Gossypetin 8-glucoside-3-sulfate
Systematic Name
Synonyms
LM ID
LMPK12113220
Formula
C21H20O16S
Exact Mass
Calculate m/z
560.047212
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)
DMAOYRIREVHKFQ-OFEDHLHNSA-N
InChi (Click to copy)
InChI=1S/C21H20O16S/c22-5-11-13(27)15(29)16(30)21(34-11)36-18-10(26)4-9(25)12-14(28)20(37-38(31,32)33)17(35-19(12)18)6-1-2-7(23)8(24)3-6/h1-4,11,13,15-16,21-27,29-30H,5H2,(H,31,32,33)/t11-,13-,15+,16-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(O)C(O)=CC=3)=C(OS(=O)(=O)O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGSS001
PubChem CID
101421038

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 427.75
Topological Polar Surface Area 276.18
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.51
Molar Refractivity 124.22

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Created at
-
Updated at
19th Oct 2021