Structure Database (LMSD)

Common Name
Leiocinol
Systematic Name
Synonyms
LM ID
LMPK12080037
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HBYGTSDXCJSMRY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-21(2)4-3-13-19-11(6-16(23)20(13)27-21)5-12(9-24-19)14-7-17-18(8-15(14)22)26-10-25-17/h3-4,6-8,12,22-23H,5,9-10H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OCC(C3C=C4OCOC4=CC=3O)CC=1C=C2O

Other Databases

METABOLOMICS ID
FLIC2LNP0001
PubChem CID
596540

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 322.52
Topological Polar Surface Area 85.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.30
Molar Refractivity 99.02

Admin

Created at
-
Updated at
-