Structure Database (LMSD)

Common Name
Pratensein
Systematic Name
5,7,3'-Trihydroxy-4'-methoxyisoflavone
Synonyms
LM ID
LMPK12050265
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FPIOBTBNRZPWJW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3=CC=C(OC)C(O)=C3)C(=O)C=2C(O)=C1

Other Databases

Wikipedia
Pratensein
KEGG ID
C10520
HMDB ID
HMDB0030617
CHEBI ID
8359
METABOLOMICS ID
FLIAAENS0001
PubChem CID
5281803

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

Admin

Created at
-
Updated at
-