Structure Database (LMSD)

Common Name
Retusin(Dalbergia)
Systematic Name
7,8-Dihydroxy-4'-methoxyisoflavone
Synonyms
LM ID
LMPK12050134
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)
DLXIJJURUIXRFK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-16-11(14(12)18)6-7-13(17)15(16)19/h2-8,17,19H,1H3
SMILES (Click to copy)
C1(O)=C(O)C2OC=C(C3C=CC(OC)=CC=3)C(=O)C=2C=C1

Other Databases

HMDB ID
HMDB0141945
METABOLOMICS ID
FLIA3ANS0001
PubChem CID
5481240

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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