Structure Database (LMSD)

Common Name
Psoralenol
Systematic Name
Synonyms
LM ID
LMPK12050036
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
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)
IPXXMSXJVCGTCG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC4OC(C)(C)C(O)CC=4C=3)C(=O)C=2C=C1

Other Databases

CHEBI ID
185891
METABOLOMICS ID
FLIA1ANP0004
PubChem CID
5320772

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 295.25
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.71
Molar Refractivity 95.13

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Updated at
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