Structure Database (LMSD)

O OH O O
Common Name
Paratocarpin A
Systematic Name
Bis(6'',6''-dimethylpyrano)[2'',3'':4',3'][2'',3'':4,3]-2'-hydroxychalcone
Synonyms
LM ID
LMPK12120092
Formula
C25H24O4
Exact Mass
Calculate m/z
388.16746
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)
QGPHHWRNFMTVGA-VMPITWQZSA-N
InChi (Click to copy)
InChI=1S/C25H24O4/c1-24(2)13-11-17-15-16(6-9-21(17)28-24)5-8-20(26)18-7-10-22-19(23(18)27)12-14-25(3,4)29-22/h5-15,27H,1-4H3/b8-5+
SMILES (Click to copy)
C1=CC2C(O)=C(C(=O)/C=C/C3C=C4C=CC(C)(C)OC4=CC=3)C=CC=2OC1(C)C

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1ANP0017
PubChem CID
42607542

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 378.58
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.23
Molar Refractivity 116.42

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Updated at
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