Structure Database (LMSD)

Common Name
Cajanol
Systematic Name
2,3-Dihydro-5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12050499
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum
View studies deposited in Metabolomics Workbench in which this molecule has been identified

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)
Induced Isoflavonoids from Fungus-Infected Stems of Pigeon Pea (Cajanus cajan),
Z Naturforschung C, 1976

String Representations

InChiKey (Click to copy)
RYYWWFXWFMYKJM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OCC(C3=CC=C(O)C=C3OC)C(=O)C=2C(O)=C1

Other Databases

KEGG ID
C10204
HMDB ID
HMDB0033924
METABOLOMICS ID
FLIBALNS0001
PubChem CID
442670

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 278.04
Topological Polar Surface Area 87.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.76
Molar Refractivity 82.37

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Created at
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Updated at
25th Jul 2025