Structure Database (LMSD)

O OH O OH O O
Common Name
3'-Hydroxyalpinumisoflavone 4'-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12050264
Formula
C21H18O6
Exact Mass
Calculate m/z
366.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
XEOFUBPZBRENSE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-21(2)7-6-12-16(27-21)9-17-18(19(12)23)20(24)13(10-26-17)11-4-5-15(25-3)14(22)8-11/h4-10,22-23H,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3C=CC(OC)=C(O)C=3)=COC=1C=2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FLIAAENP0001
PubChem CID
44257309

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 318.70
Topological Polar Surface Area 91.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.25
Molar Refractivity 102.16

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Updated at
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