Structure Database (LMSD)

Systematic Name
(2E)-5,7-Dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid
Synonyms
LM ID
LMPK12113291
Formula
C22H20O8
Exact Mass
Calculate m/z
412.11582
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)
ODAKJIXAIBHVIC-VZUCSPMQSA-N
InChi (Click to copy)
InChI=1S/C22H20O8/c1-5-11(2)22(26)30-21-16(25)19(27-3)14(23)13-15(24)20(28-4)17(29-18(13)21)12-9-7-6-8-10-12/h5-10,23,25H,1-4H3/b11-5+
SMILES (Click to copy)
C12=C(O)C(OC)=C(O)C(OC(/C(/C)=C/C)=O)=C1OC(C1C=CC=CC=1)=C(OC)C2=O

Other Databases

CHEBI ID
185745
METABOLOMICS ID
FL5FG9NI0001
PubChem CID
10811599

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 363.30
Topological Polar Surface Area 115.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 4.66
Molar Refractivity 109.53

Admin

Created at
-
Updated at
-