Structure Database (LMSD)

Common Name
Centaureidin
Systematic Name
5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone
Synonyms
  • Desmethoxycentaureidine
LM ID
LMPK12113000
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BZXULYMZYPRZOG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

Wikipedia
Centaureidin
HMDB ID
HMDB0130255
CHEBI ID
69356
METABOLOMICS ID
FL5FECNS0019
PubChem CID
5315773

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 299.38
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.50
Molar Refractivity 92.68

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Updated at
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