Structure Database (LMSD)

O OH OH OH HO
Common Name
Paratocarpin E
Systematic Name
3-Prenyl-3'-(2-hydroxy-3-methylbutyl-3-enyl)-4,2',4'-trihydroxychalcone
Synonyms
LM ID
LMPK12120067
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
KRGKQKIVQSNVTD-YRNVUSSQSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-15(2)5-8-18-13-17(6-10-21(18)26)7-11-22(27)19-9-12-23(28)20(25(19)30)14-24(29)16(3)4/h5-7,9-13,24,26,28-30H,3,8,14H2,1-2,4H3/b11-7+
SMILES (Click to copy)
C1(CC(C(C)=C)O)C(O)=C(C(/C=C/C2C=CC(O)=C(C/C=C(/C)\C)C=2)=O)C=CC=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1ANI0030
PubChem CID
42607534

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 412.09
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.97
Molar Refractivity 119.41

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Updated at
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