Structure Database (LMSD)

Common Name
6-Butyryl-5-hydroxy-4-phenylseselin
Systematic Name
Synonyms
LM ID
LMPK12100022
Formula
C24H22O5
Exact Mass
Calculate m/z
390.146725
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HTYHJXFUSAYYEQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H22O5/c1-4-8-17(25)20-21(27)19-16(14-9-6-5-7-10-14)13-18(26)28-22(19)15-11-12-24(2,3)29-23(15)20/h5-7,9-13,27H,4,8H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(CCC)=O

Other Databases

CHEBI ID
186404
METABOLOMICS ID
FLNAA9NP0001
PubChem CID
44257540

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 359.17
Topological Polar Surface Area 78.81
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.52
Molar Refractivity 113.18

Admin

Created at
-
Updated at
-