Structure Database (LMSD)

Common Name
Hypolaetin 7-sulfate-8-glucoside
Systematic Name
Synonyms
  • 8-Hydroxyluteolin 7-sulfate-8-glucoside
LM ID
LMPK12111395
Formula
C21H20O15S
Exact Mass
Calculate m/z
544.052297
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
BGJRYMMLTZVTMS-OACYRQNASA-N
InChi (Click to copy)
InChI=1S/C21H20O15S/c22-6-14-16(27)17(28)18(29)21(34-14)35-19-13(36-37(30,31)32)5-11(26)15-10(25)4-12(33-20(15)19)7-1-2-8(23)9(24)3-7/h1-5,14,16-18,21-24,26-29H,6H2,(H,30,31,32)/t14-,16-,17+,18-,21+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=CC(=O)C2C(O)=CC(OS(O)(=O)=O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FFCGSS003
PubChem CID
44258613
NP-MRD ID(NMR)
NP0060047

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 418.96
Topological Polar Surface Area 255.95
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.81
Molar Refractivity 122.55

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Created at
-
Updated at
25th Dec 2021