Structure Database (LMSD)

Common Name
Paratocarpin K
Systematic Name
5,4'-Dihydroxy-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone
Synonyms
LM ID
LMPK12140314
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]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JSAQPDCTCSLTHA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-8,10,15,21,23H,9H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)CC(C3C=CC(O)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL2FAANP0009
PubChem CID
14187087

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 306.15
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.27
Molar Refractivity 92.78

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Updated at
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