Structure Database (LMSD)

H O O H O O H H O O
Common Name
Purpurin
Systematic Name
Synonyms
LM ID
LMPK12140007
Formula
C23H22O6
Exact Mass
Calculate m/z
394.14164
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
QLKSLGRVBGVPPG-XODARUQUSA-N
InChi (Click to copy)
InChI=1S/C23H22O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-10,17,19,21-22H,11H2,1-3H3/t17-,19-,21-,22+/m0/s1
SMILES (Click to copy)
C12C=CC3O[C@]4([H])OC(C)(C)[C@@]([H])(OC(C)=O)[C@]4([H])C=3C=1O[C@]([H])(C1C=CC=CC=1)CC2=O

References

Taxonomy Information

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

Other Databases

Wikipedia
Purpurin
METABOLOMICS ID
FL2F19NC0001
PubChem CID
42607797

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 354.48
Topological Polar Surface Area 77.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.79
Molar Refractivity 104.61

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Created at
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Updated at
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