Structure Database (LMSD)

Common Name
3'-O-Methylmelanoxetin
Systematic Name
3,7,8-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12111610
Formula
C16H12O7
Exact Mass
Calculate m/z
316.058305
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/
Acacia (#3808)
Magnoliopsida (#3398)
A comparative study of the phenolic products in the heartwood of Acacia karroo from two different localities,
Phytochemistry, 1995

String Representations

InChiKey (Click to copy)
LATGNVTUYQHKQK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c1-22-11-6-7(2-4-9(11)17)15-14(21)12(19)8-3-5-10(18)13(20)16(8)23-15/h2-6,17-18,20-21H,1H3
SMILES (Click to copy)
C12C(=O)C(O)=C(C3C=C(OC)C(O)=CC=3)OC=1C(O)=C(O)C=C2

Other Databases

METABOLOMICS ID
FL5F3CNS0006
PubChem CID
44258706

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 255.99
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.19
Molar Refractivity 81.24

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Created at
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Updated at
9th Jun 2026