Structure Database (LMSD)

Systematic Name
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6,8-dimethyl-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12112726
Formula
C19H18O7
Exact Mass
Calculate m/z
358.105255
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)
XICKQNFAJAXFNI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O7/c1-8-14(22)13-15(23)19(25-4)18(10-5-6-11(20)12(21)7-10)26-17(13)9(2)16(8)24-3/h5-7,20-22H,1-4H3
SMILES (Click to copy)
C12=C(O)C(C)=C(OC)C(C)=C1OC(C1=CC=C(O)C(O)=C1)=C(OC)C2=O

Other Databases

METABOLOMICS ID
FL5FDCNM0005
PubChem CID
10642123

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 307.89
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.11
Molar Refractivity 95.60

Admin

Created at
-
Updated at
-