Structure Database (LMSD)

Common Name
2'-O-Methylcajanone
Systematic Name
7,8-Dihydro-5-hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methyl-2-butenyl)phenyl]-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Synonyms
LM ID
LMPK12050497
Formula
C26H28O6
Exact Mass
Calculate m/z
436.188591
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Cajanus cajan (#3821)
Magnoliopsida (#3398)
2′-O-methylcajanone: a new isoflavanone from Cajanus cajan,
Phytochemistry, 1979

String Representations

InChiKey (Click to copy)
REBVXJPVOISSEO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H28O6/c1-14(2)6-7-15-10-17(20(30-5)11-19(15)27)18-13-31-22-12-21-16(8-9-26(3,4)32-21)24(28)23(22)25(18)29/h6,8-12,18,27-28H,7,13H2,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3=CC(C/C=C(/C)\C)=C(O)C=C3OC)COC=1C=2

Other Databases

HMDB ID
HMDB0033806
CHEBI ID
175518
METABOLOMICS ID
FLIBALNP0006
PubChem CID
634867

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 416.10
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.73
Molar Refractivity 123.21

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Created at
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Updated at
19th May 2025