Structure Database (LMSD)

Common Name
Neobavaisoflavone
Systematic Name
Synonyms
LM ID
LMPK12050027
Status
Active
Exact Mass
Calculate m/z
322.12051
Formula
C20H18O4
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
OBGPEBYHGIUFBN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(O)=C(C/C=C(/C)\C)C=3)C(=O)C=2C=C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
66614
METABOLOMICS ID
FLIA1ANI0001
PubChem CID
5320053
Cayman ID
19852

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 296.18
Topological Polar Surface Area 70.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.28
Molar Refractivity 94.49

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Updated at
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