Structure Database (LMSD)

Common Name
Baicalein 5,6,7-trimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12111100
Formula
C18H16O5
Exact Mass
Calculate m/z
312.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
HJNJAUYFFFOFBW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(OC)=C1OC

Other Databases

KEGG ID
C10024
HMDB ID
HMDB0128592
CHEBI ID
2980
METABOLOMICS ID
FL3FE9NS0006
PubChem CID
442583

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 273.01
Topological Polar Surface Area 57.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.39
Molar Refractivity 87.68

Admin

Created at
-
Updated at
-