Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-3-methoxy-2-[3-methoxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12112746
Formula
C22H22O7
Exact Mass
Calculate m/z
398.136555
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)
FGCOHIKLPLTZAH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O7/c1-12(2)7-8-28-16-6-5-13(9-17(16)26-3)21-22(27-4)20(25)19-15(24)10-14(23)11-18(19)29-21/h5-7,9-11,23-24H,8H2,1-4H3
SMILES (Click to copy)
C12=C(O)C=C(O)C=C1OC(C1=CC=C(OC/C=C(/C)\C)C(OC)=C1)=C(OC)C2=O

Other Databases

CHEBI ID
178237
METABOLOMICS ID
FL5FDDNI0006
PubChem CID
44259691

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 357.15
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 5.42
Molar Refractivity 109.88

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Updated at
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