Structure Database (LMSD)

HO O O O O
Common Name
Cephalocerone
Systematic Name
4,5-Methylenedioxy-6-hydroxyaurone
Synonyms
  • (Z)-4-Hydroxy-7-(phenylmethylene)-furo[3,2-e]-1,3-benzodioxol-8(7H)-one
LM ID
LMPK12130053
Formula
C16H10O5
Exact Mass
Calculate m/z
282.052825
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

String Representations

InChiKey (Click to copy)
KLYHONUCJQKOKE-SDQBBNPISA-N
InChi (Click to copy)
InChI=1S/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2/b12-6-
SMILES (Click to copy)
C12C(=O)/C(=C/C3C=CC=CC=3)/OC=1C=C(O)C1OCOC=12

References

Taxonomy Information

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

Other Databases

KEGG ID
C08722
CHEBI ID
1749
METABOLOMICS ID
FL1AE9NS0001
PubChem CID
5281293

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 236.95
Topological Polar Surface Area 71.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 2.74
Molar Refractivity 73.61

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Updated at
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