Structure Database (LMSD)

Common Name
Pongagallone A
Systematic Name
Synonyms
LM ID
LMPK12120375
Formula
C22H24O4
Exact Mass
Calculate m/z
352.16746
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)
HYEHSSXMOHMVLQ-UYRXBGFRSA-N
InChi (Click to copy)
InChI=1S/C22H24O4/c1-15(2)10-11-17-12-18(22(26-4)14-21(17)25-3)20(24)13-19(23)16-8-6-5-7-9-16/h5-10,12-14,23H,11H2,1-4H3/b19-13-
SMILES (Click to copy)
C1(OC)=CC(OC)=C(C(=O)/C=C(\O)/C2C=CC=CC=2)C=C1C/C=C(/C)\C

Other Databases

CHEBI ID
186989
METABOLOMICS ID
FL1CHYNI0001
PubChem CID
14483495

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 2
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 354.04
Topological Polar Surface Area 55.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.99
Molar Refractivity 104.06

Admin

Created at
-
Updated at
-