Structure Database (LMSD)

Systematic Name
3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate
Synonyms
LM ID
LMPK12111638
Formula
C21H20O13S
Exact Mass
Calculate m/z
512.062467
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)
IFHBLQSSJDMWJS-OFEDHLHNSA-N
InChi (Click to copy)
InChI=1S/C21H20O13S/c22-7-11-13(25)15(27)16(28)21(32-11)34-19-14(26)12-9(23)6-10(24)20(35(29,30)31)18(12)33-17(19)8-4-2-1-3-5-8/h1-6,11,13,15-16,21-25,27-28H,7H2,(H,29,30,31)/t11-,13-,15+,16-,21+/m1/s1
SMILES (Click to copy)
C1C=CC=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=C(S(O)(=O)=O)C=2O1

Other Databases

METABOLOMICS ID
FL5FA9GSS001
PubChem CID
10530351

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 401.38
Topological Polar Surface Area 226.49
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 3.16
Molar Refractivity 118.52

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Created at
-
Updated at
23rd Sep 2021