Structure Database (LMSD)

Common Name
Kuhlmannene
Systematic Name
6-Hydroxy-7,8-dimethoxyneoflavene
Synonyms
LM ID
LMPK12100079
Formula
C17H16O4
Exact Mass
Calculate m/z
284.10486
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QXQLVOYXUUJJNQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O4/c1-19-16-14(18)10-13-12(11-6-4-3-5-7-11)8-9-21-15(13)17(16)20-2/h3-8,10,18H,9H2,1-2H3
SMILES (Click to copy)
C1(OC)C(O)=CC2C(=CCOC=2C=1OC)C1C=CC=CC=1

Other Databases

CHEBI ID
197086
METABOLOMICS ID
FLNE49NS0001
PubChem CID
44257561

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 260.46
Topological Polar Surface Area 49.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.52
Molar Refractivity 80.72

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Updated at
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