Structure Database (LMSD)

Common Name
Irisflorentin
Systematic Name
5,3',4',5'-Tetramethoxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050419
Formula
C20H18O8
Exact Mass
Calculate m/z
386.10017
Status
Curated
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)
RISXUTCDCPHJFQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3
SMILES (Click to copy)
C12OCOC1=C(OC)C1C(=O)C(C3C=C(OC)C(OC)=C(OC)C=3)=COC=1C=2

Other Databases

KEGG ID
C17958
CHEBI ID
81410
METABOLOMICS ID
FLIAEGNS0003
PubChem CID
170569

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 321.62
Topological Polar Surface Area 89.73
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 4.12
Molar Refractivity 100.36

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Updated at
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