Structure Database (LMSD)

Common Name
Calycosin
Systematic Name
Synonyms
  • 3'-Hydroxyformononetin
LM ID
LMPK12050056
Formula
C16H12O5
Exact Mass
Calculate m/z
284.068475
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)
ZZAJQOPSWWVMBI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(OC)=C(O)C=3)C(=O)C=2C=C1

Other Databases

Wikipedia
Calycosin
KEGG ID
C01562
CHEBI ID
17793
METABOLOMICS ID
FLIA1CNS0004
PubChem CID
5280448
Cayman ID
25091

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 238.41
Topological Polar Surface Area 79.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.78
Molar Refractivity 77.91

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Updated at
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