Structure Database (LMSD)

O O O O
Common Name
Pongamol
Systematic Name
Synonyms
LM ID
LMPK12120373
Formula
C18H14O4
Exact Mass
Calculate m/z
294.08921
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XTLSKKJNOIMMBK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3
SMILES (Click to copy)
C12OC=CC1=C(OC)C(C(=O)CC(=O)C1C=CC=CC=1)=CC=2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CHYNF0003
PubChem CID
689051

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 261.58
Topological Polar Surface Area 56.51
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 3.90
Molar Refractivity 82.49

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Updated at
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