Structure Database (LMSD)

Common Name
Pongagallone B
Systematic Name
Synonyms
LM ID
LMPK12120380
Formula
C23H24O6
Exact Mass
Calculate m/z
396.15729
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)
SLBZGVSJTQHLIP-WQRHYEAKSA-N
InChi (Click to copy)
InChI=1S/C23H24O6/c1-14(2)5-6-16-9-17(22(27-4)12-21(16)26-3)19(25)11-18(24)15-7-8-20-23(10-15)29-13-28-20/h5,7-12,24H,6,13H2,1-4H3/b18-11-
SMILES (Click to copy)
C1(OC)=CC(OC)=C(C(=O)/C=C(\O)/C2C=CC3OCOC=3C=2)C=C1C/C=C(\C)/C

Other Databases

CHEBI ID
185117
METABOLOMICS ID
FL1CHYNI0006
PubChem CID
14483496

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 376.56
Topological Polar Surface Area 78.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.72
Molar Refractivity 110.18

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Updated at
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