Structure Database (LMSD)

Common Name
Purpuritenin A
Systematic Name
Synonyms
LM ID
LMPK12120033
Formula
C19H16O3
Exact Mass
Calculate m/z
292.109945
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JAZVSCKRKREELH-VQHVLOKHSA-N
InChi (Click to copy)
InChI=1S/C19H16O3/c1-13-3-5-14(6-4-13)7-9-17(20)15-8-10-18-16(11-12-22-18)19(15)21-2/h3-12H,1-2H3/b9-7+
SMILES (Click to copy)
C12OC=CC1=C(OC)C(C(=O)/C=C/C1C=CC(C)=CC=1)=CC=2

Other Databases

METABOLOMICS ID
FL1C1ANF0001
PubChem CID
11022691

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 270.09
Topological Polar Surface Area 39.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.65
Molar Refractivity 87.31

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Updated at
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