Structure Database (LMSD)

Common Name
Centaureidin
Systematic Name
5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone
Synonyms
  • Desmethoxycentaureidine
  • 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one
  • Quercetagetin 3,4',6-trimethyl ether
LM ID
LMPK12113000
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Centaurea jacea (#351340)
Magnoliopsida (#3398)
Untersuchungen über die Glykoside von Centaurea jacea L., II. Die Struktur des Centaureins und dessen Synthese aus dem Aglucon und Acetobromglucose,
Chem Ber, 1964

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

Admin

Created at
-
Updated at
9th Apr 2026