Structure Database (LMSD)

Systematic Name
5-Hydroxy-2-(4-hydroxyphenyl)-3,7,8-trimethoxy-6-methyl-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12113148
Formula
C19H18O7
Exact Mass
Calculate m/z
358.105255
Status
Active
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)
QDTWCMYTGUKQLY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O7/c1-9-13(21)12-14(22)18(24-3)16(10-5-7-11(20)8-6-10)26-17(12)19(25-4)15(9)23-2/h5-8,20-21H,1-4H3
SMILES (Click to copy)
C12=C(O)C(C)=C(OC)C(OC)=C1OC(C1=CC=C(O)C=C1)=C(OC)C2=O

Other Databases

METABOLOMICS ID
FL5FFANM0002
PubChem CID
44259964

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 307.89
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 4.11
Molar Refractivity 95.75

Admin

Created at
-
Updated at
-