Structure Database (LMSD)

Common Name
Isotectorigenin
Systematic Name
5,7,4'-Trihydroxy-8-methoxyisoflavone
Synonyms
  • Pseudotectorigenin
LM ID
LMPK12050429
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)
UYLQOGTYNFVQQX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C(O)=C1

Other Databases

Wikipedia
Isotectorigenin
METABOLOMICS ID
FLIAFANS0001
PubChem CID
5353911

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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