Structure Database (LMSD)

Common Name
4'-O-Methylderrone
Systematic Name
Synonyms
LM ID
LMPK12050228
Formula
C21H18O5
Exact Mass
Calculate m/z
350.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
TYGQXJXSHGOEKP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O5/c1-21(2)9-8-14-17(26-21)10-16(22)18-19(23)15(11-25-20(14)18)12-4-6-13(24-3)7-5-12/h4-11,22H,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=CC(OC)=CC=3)C(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FLIAABNP0002
PubChem CID
15596286

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 309.91
Topological Polar Surface Area 70.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.54
Molar Refractivity 100.50

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Updated at
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