Structure Database (LMSD)

Common Name
Neotenone
Systematic Name
6,7-Dihydro-6-(2-methoxy-4,5-methylenedioxyphenyl)-5H-furo[3,2-g][1]benzopyran-5-one
Synonyms
  • Neorautenone
LM ID
LMPK12050454
Formula
C19H14O6
Exact Mass
Calculate m/z
338.07904
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Neorautanenia (#167619)
Magnoliopsida (#3398)
Chemistry of Edulin, Neorautone, and Related Compounds from Neorautanenia edulis C.A. Sm.,
The Journal of Organic Chemistry, 1961

String Representations

InChiKey (Click to copy)
JZNIBAUSQWDFGE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H14O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-7,13H,8-9H2,1H3
SMILES (Click to copy)
C12OC=CC1=CC1C(=O)C(C3=CC4OCOC=4C=C3OC)COC=1C=2

Other Databases

METABOLOMICS ID
FLIB1LNF0002
PubChem CID
73603

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 285.28
Topological Polar Surface Area 71.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.43
Molar Refractivity 88.28

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Created at
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Updated at
8th Aug 2025