Structure Database (LMSD)

Common Name
Scaberin
Systematic Name
Synonyms
LM ID
LMPK12140694
Formula
C19H18O7
Exact Mass
Calculate m/z
358.105255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LPKKAPFKDKLNMV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O7/c1-8-17(23)16-13(22)7-14(26-19(16)9(2)18(8)25-4)10-5-12(21)15(24-3)6-11(10)20/h5-6,14,23H,7H2,1-4H3
SMILES (Click to copy)
C1(OC)=C(C)C2OC(C3=CC(=O)C(OC)=CC3=O)CC(=O)C=2C(O)=C1C

Other Databases

METABOLOMICS ID
FL2FQUNM0002
PubChem CID
42608130

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 329.69
Topological Polar Surface Area 101.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 2.25
Molar Refractivity 91.20

Admin

Created at
-
Updated at
-