Structure Database (LMSD)

Common Name
Desmethoxycentaureidin
Systematic Name
5,7,3'-Trihydroxy-6,4'-dimethoxyflavone
Synonyms
  • Demethoxycentaureidin
LM ID
LMPK12111236
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VCWFILUULGOFCD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(OC)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FECNS0010
PubChem CID
5469524
NP-MRD ID(NMR)
NP0052301

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 273.29
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 86.13

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Updated at
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