Structure Database (LMSD)

Common Name
Artonin S
Systematic Name
Synonyms
LM ID
LMPK12111525
Formula
C26H28O7
Exact Mass
Calculate m/z
452.183506
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
AZRHPJPAQJTIOC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H28O7/c1-13(2)6-8-15-18(31-5)12-20-22(23(15)28)24(29)17-11-21(26(3,4)30)32-19-10-14(27)7-9-16(19)25(17)33-20/h6-7,9-10,12,21,27-28,30H,8,11H2,1-5H3
SMILES (Click to copy)
C12=C(O)C(C/C=C(/C)\C)=C(OC)C=C1OC1C3=CC=C(O)C=C3OC(C(O)(C)C)CC=1C2=O

Other Databases

CHEBI ID
190349
METABOLOMICS ID
FL3FRNNI0001
PubChem CID
44258666

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 424.89
Topological Polar Surface Area 109.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.10
Molar Refractivity 124.13

Admin

Created at
-
Updated at
-