Structure Database (LMSD)

Common Name
Sulfuretin
Systematic Name
6,3',4'-Trihydroxyaurone
Synonyms
LM ID
LMPK12130008
Formula
C15H10O5
Exact Mass
Calculate m/z
270.052825
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RGNXWPVNPFAADO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(O)C=C2

Other Databases

HMDB ID
HMDB0137516
METABOLOMICS ID
FL1A1CNS0001
PubChem CID
67111

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 232.01
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.42
Molar Refractivity 70.81

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