Structure Database (LMSD)

Common Name
Isoetin
Systematic Name
5,7-Dihydroxy-2-(2,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12110940
Formula
C15H10O7
Exact Mass
Calculate m/z
302.042655
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/
Isoetes duriei (#56743)
Lycopodiopsida (#1521260)
Isoetine, nouvelle flavone isolee de Isoetes delilei et de Isoetes durieui,
Phytochemistry, 1975

String Representations

InChiKey (Click to copy)
DSNIERNBMAVNJI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O7/c16-6-1-11(20)15-12(21)5-13(22-14(15)2-6)7-3-9(18)10(19)4-8(7)17/h1-5,16-20H
SMILES (Click to copy)
C1(O)=CC2OC(C3C(O)=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

KEGG ID
C10079
HMDB ID
HMDB0126017
CHEBI ID
6006
METABOLOMICS ID
FL3FALNS0001
PubChem CID
5281649

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 238.69
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 2.89
Molar Refractivity 76.35

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Created at
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Updated at
23rd Jan 2026