Structure Database (LMSD)

Common Name
Cajanin
Systematic Name
5,2',4'-Trihydroxy-7-methoxyisoflavone
Synonyms
LM ID
LMPK12050326
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
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)
ALFNTRJPGFNJQV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3=CC=C(O)C=C3O)C(=O)C=2C(O)=C1

Other Databases

KEGG ID
C10203
HMDB ID
HMDB0032696
CHEBI ID
70036
METABOLOMICS ID
FLIAALNS0001
PubChem CID
5281706

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

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Updated at
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