Structure Database (LMSD)

Common Name
Neobanone
Systematic Name
Synonyms
  • 12a-Methoxyerosone
LM ID
LMPK12060036
Formula
C21H18O7
Exact Mass
Calculate m/z
382.105255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DGLSPEHHYIIOPE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O7/c1-23-17-7-13-16(9-18(17)24-2)27-10-19-21(13,25-3)20(22)12-6-11-4-5-26-14(11)8-15(12)28-19/h4-9,19H,10H2,1-3H3
SMILES (Click to copy)
C12OC=CC1=CC1C(=O)C3(OC)C4=C(OCC3OC=1C=2)C=C(OC)C(OC)=C4

Other Databases

CHEBI ID
166651
METABOLOMICS ID
FLIFHXNF0004
PubChem CID
44257409

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 328.67
Topological Polar Surface Area 78.66
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 3.52
Molar Refractivity 99.58

Admin

Created at
-
Updated at
-