Structure Database (LMSD)

OH OH O O OH HO
Common Name
Paratocarpin G
Systematic Name
3'-Prenyl-5''-(2-hydroxyisopropyl)-4''-hydroxy-4'',5''-dihydrofurano[2'',3'':4,3]-2',4'-dihydroxychalcone
Synonyms
LM ID
LMPK12120037
Formula
C25H28O6
Exact Mass
Calculate m/z
424.18859
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)
JNJNAVYFPDNHIC-HKOZKTRXSA-N
InChi (Click to copy)
InChI=1S/C25H28O6/c1-14(2)5-8-16-20(27)11-9-17(22(16)28)19(26)10-6-15-7-12-21-18(13-15)23(29)24(31-21)25(3,4)30/h5-7,9-13,23-24,27-30H,8H2,1-4H3/b10-6+/t23-,24-/m1/s1
SMILES (Click to copy)
C1(C/C=C(/C)\C)C(O)=C(C(/C=C/C2C=C3[C@@H](O)[C@H](C(O)(C)C)OC3=CC=2)=O)C=CC=1O

References

Taxonomy Information

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

Other Databases

CHEBI ID
185810
METABOLOMICS ID
FL1C1ANF0005
PubChem CID
42607529

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 411.16
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.64
Molar Refractivity 119.41

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Updated at
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