Structure Database (LMSD)

Common Name
Dehydroneotenone
Systematic Name
Synonyms
LM ID
LMPK12050067
Formula
C19H12O6
Exact Mass
Calculate m/z
336.06339
Status
Active
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)
HTTTWVGBBAOUEM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H12O6/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/h2-8H,9H2,1H3
SMILES (Click to copy)
C12OC=CC1=CC1C(=O)C(C3C=C4OCOC4=CC=3OC)=COC=1C=2

Other Databases

HMDB ID
HMDB0034129
CHEBI ID
174527
METABOLOMICS ID
FLIA1LNF0001
PubChem CID
100751

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 260.84
Topological Polar Surface Area 75.18
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.84
Molar Refractivity 90.48

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Updated at
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