Structure Database (LMSD)

O OH O HO
Common Name
Paratocarpin B
Systematic Name
3-Prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']-4,2'-dihydroxychalcone
Synonyms
LM ID
LMPK12120091
Formula
C25H26O4
Exact Mass
Calculate m/z
390.18311
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)
WRNYEZGVIHDIGH-YRNVUSSQSA-N
InChi (Click to copy)
InChI=1S/C25H26O4/c1-16(2)5-8-18-15-17(6-10-21(18)26)7-11-22(27)19-9-12-23-20(24(19)28)13-14-25(3,4)29-23/h5-7,9-15,26,28H,8H2,1-4H3/b11-7+
SMILES (Click to copy)
C1(O)C=CC(/C=C/C(C2C=CC3OC(C)(C)C=CC=3C=2O)=O)=CC=1C/C=C(/C)\C

References

Taxonomy Information

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

Other Databases

CHEBI ID
187700
METABOLOMICS ID
FL1C1ANP0016
PubChem CID
42607541

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 390.94
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.97
Molar Refractivity 116.97

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Updated at
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