Structure Database (LMSD)

Systematic Name
5,7,8-Trihydroxy-3-methoxyflavone 8-((E)-2-methylbut-2-enoate)
Synonyms
LM ID
LMPK12113081
Formula
C21H18O7
Exact Mass
Calculate m/z
382.105255
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)
RRKFFDGUNSJFHI-NYYWCZLTSA-N
InChi (Click to copy)
InChI=1S/C21H18O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h4-10,22-23H,1-3H3/b11-4+
SMILES (Click to copy)
C1C=CC=CC=1C1=C(OC)C(=O)C2C(O)=CC(O)=C(OC(/C(=C/C)/C)=O)C=2O1

Other Databases

METABOLOMICS ID
FL5FF9NI0006
PubChem CID
10429974

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 337.21
Topological Polar Surface Area 106.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 4.65
Molar Refractivity 102.98

Admin

Created at
-
Updated at
-