Structure Database (LMSD)

Common Name
Tectorigenin
Systematic Name
5,7,4'-Trihydroxy-6-methoxyisoflavone
Synonyms
LM ID
LMPK12050385
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Iris tectorum (#114617)
Magnoliopsida (#3398)
Derivatives of Coumaran. IV. The Structure of Tectorigenin,
J Am Chem Soc, 1939
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
OBBCRPUNCUPUOS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3=CC=C(O)C=C3)C(=O)C=2C(O)=C1OC

Other Databases

Wikipedia
Tectorigenin
KEGG ID
C10534
HMDB ID
HMDB0042024
CHEBI ID
9429
METABOLOMICS ID
FLIAEANS0003
PubChem CID
5281811
Cayman ID
35860
PDB ID
R0U
GuidePharm ID
9738

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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Created at
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Updated at
23rd Aug 2023