Structure Database (LMSD)

Common Name
Limocitrol
Systematic Name
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one
Synonyms
  • 3,5,7,4'-Tetrahydroxy-6,8,3'-trimethoxyflavone
LM ID
LMPK12113333
Formula
C18H16O9
Exact Mass
Calculate m/z
376.079435
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/
Citrus x limon (#2708)
Magnoliopsida (#3398)
Flavonoids of Citrus. IV. Isolation of Some Aglycones from the Lemon (Citrus limon),
J Org Chem, 1960

String Representations

InChiKey (Click to copy)
LCKHNFJHVWUHTR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O9/c1-24-9-6-7(4-5-8(9)19)15-13(22)11(20)10-12(21)17(25-2)14(23)18(26-3)16(10)27-15/h4-6,19,21-23H,1-3H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1OC

Other Databases

HMDB ID
HMDB0037691
CHEBI ID
168259
METABOLOMICS ID
FL5FGCNS0007
PubChem CID
12311234

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 308.17
Topological Polar Surface Area 138.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.21
Molar Refractivity 94.34

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Created at
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Updated at
29th May 2026