Structure Database (LMSD)

Common Name
Neoraunone
Systematic Name
Synonyms
LM ID
LMPK12050453
Formula
C19H16O5
Exact Mass
Calculate m/z
324.099775
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GYRNIBZHZCUTTL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O5/c1-21-12-3-4-13(17(8-12)22-2)15-10-24-18-9-16-11(5-6-23-16)7-14(18)19(15)20/h3-9,15H,10H2,1-2H3
SMILES (Click to copy)
C12OC=CC1=CC1C(=O)C(C3=CC=C(OC)C=C3OC)COC=1C=2

Other Databases

CHEBI ID
185110
METABOLOMICS ID
FLIB1LNF0001
PubChem CID
44257377

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 288.85
Topological Polar Surface Area 58.13
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 3.71
Molar Refractivity 88.71

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Updated at
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