Structure Database (LMSD)

Systematic Name
3,5,8,4'-Tetrahydroxy-7,3'-dimethoxy-6-(3-methylbut-2''-enyl)flavone
Synonyms
LM ID
LMPK12113230
Formula
C22H22O8
Exact Mass
Calculate m/z
414.13147
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)
LTODEFQVMVALNP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O8/c1-10(2)5-7-12-16(24)15-17(25)18(26)20(30-22(15)19(27)21(12)29-4)11-6-8-13(23)14(9-11)28-3/h5-6,8-9,23-24,26-27H,7H2,1-4H3
SMILES (Click to copy)
C12=C(O)C(C/C=C(/C)\C)=C(OC)C(O)=C1OC(C1=CC=C(O)C(OC)=C1)=C(O)C2=O

Other Databases

CHEBI ID
179273
METABOLOMICS ID
FL5FFCNI0009
PubChem CID
15491286

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 365.94
Topological Polar Surface Area 129.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 4.71
Molar Refractivity 110.93

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Updated at
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