Structure Database (LMSD)

Common Name
Isopsoralidin
Systematic Name
Synonyms
  • 1,2-Dideoxycorylidin
LM ID
LMPK12090014
Formula
C20H16O5
Exact Mass
Calculate m/z
336.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
JWCDJOWFOVBBCP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-4,7-9,21H,5-6H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)CCC1=CC1C3OC4=CC(O)=CC=C4C=3C(=O)OC=1C=2

Other Databases

CHEBI ID
196360
METABOLOMICS ID
FLIE1ANP0003
PubChem CID
12304285

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 3
Rotatable Bonds 0
Van der Waals Molecular Volume 282.89
Topological Polar Surface Area 73.04
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.56
Molar Refractivity 93.31

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Updated at
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