Structure Database (LMSD)

Systematic Name
5,7,2',5'-Tetrahydroxy-3,4'-dimethoxyflavone 5'-acetate
Synonyms
LM ID
LMPK12112533
Formula
C19H16O9
Exact Mass
Calculate m/z
388.079435
Status
Curated
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)
IPBWNGKZMSLFJO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O9/c1-8(20)27-14-6-10(11(22)7-13(14)25-2)18-19(26-3)17(24)16-12(23)4-9(21)5-15(16)28-18/h4-7,21-23H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C(O)=CC(OC)=C(OC(=O)C)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FALNS0018
PubChem CID
13915679

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 322.83
Topological Polar Surface Area 135.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 3.42
Molar Refractivity 97.44

Admin

Created at
-
Updated at
-