Structure Database (LMSD)

Common Name
Ponganone III
Systematic Name
(2S)-3',4'-Dimethoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone
Synonyms
LM ID
LMPK12140074
Formula
C22H22O5
Exact Mass
Calculate m/z
366.146725
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)
WBKMMUGBIOVPMR-IBGZPJMESA-N
InChi (Click to copy)
InChI=1S/C22H22O5/c1-22(2)10-9-15-17(27-22)8-6-14-16(23)12-19(26-21(14)15)13-5-7-18(24-3)20(11-13)25-4/h5-11,19H,12H2,1-4H3/t19-/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1O[C@H](C3C=CC(OC)=C(OC)C=3)CC(=O)C=1C=C2

Other Databases

METABOLOMICS ID
FL2F1CNP0003
PubChem CID
15160702

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 340.75
Topological Polar Surface Area 58.13
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.88
Molar Refractivity 102.56

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Updated at
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