Structure Database (LMSD)

O OH OH OH O
Common Name
Sericone
Systematic Name
Synonyms
LM ID
LMPK12120259
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
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)
WXGMWAVCDCMEQJ-XYOKQWHBSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-15(2)5-11-18-22(28)21(20(27)12-8-16-6-9-17(26)10-7-16)23(29)19-13-14-25(3,4)30-24(18)19/h5-10,12-14,26,28-29H,11H2,1-4H3/b12-8+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=C2C=CC(C)(C)OC2=C(C/C=C(/C)\C)C=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CAANP0001
PubChem CID
42607610

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 399.73
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.68
Molar Refractivity 118.63

Admin

Created at
-
Updated at
-