Structure Database (LMSD)

Common Name
Flemiwallichin E
Systematic Name
Synonyms
LM ID
LMPK12120185
Formula
C25H28O4
Exact Mass
Calculate m/z
392.19876
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)
UETBQDPDIVULOK-DKVGIESQSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3/b16-14+,18-11+
SMILES (Click to copy)
C1=CC=CC(O)=C1/C=C/C(=O)C1C(O)=C(O)C(C/C=C(/CC/C=C(\C)/C)\C)=CC=1

Other Databases

CHEBI ID
185410
METABOLOMICS ID
FL1C98NI0001
PubChem CID
42607582

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 403.30
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.93
Molar Refractivity 117.37

Admin

Created at
-
Updated at
-