Structure Database (LMSD)

Common Name
Orotinichalcone
Systematic Name
Synonyms
LM ID
LMPK12120201
Formula
C26H28O6
Exact Mass
Calculate m/z
436.18859
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)
KUGIAZMVBJNSTD-VAWYXSNFSA-N
InChi (Click to copy)
InChI=1S/C26H28O6/c1-15(2)9-10-17-23(30)22(21(29)12-11-16-19(27)7-6-8-20(16)28)25(31-5)18-13-14-26(3,4)32-24(17)18/h6-9,11-14,27-28,30H,10H2,1-5H3/b12-11+
SMILES (Click to copy)
C1(O)=CC=CC(O)=C1/C=C/C(=O)C1C(O)=C(C/C=C(/C)\C)C2OC(C)(C)C=CC=2C=1OC

Other Databases

CHEBI ID
186212
METABOLOMICS ID
FL1CA8NP0001
PubChem CID
21722046

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 425.82
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.69
Molar Refractivity 125.18

Admin

Created at
-
Updated at
-