Structure Database (LMSD)

Common Name
Norwedelic acid
Systematic Name
5,6-Dihydroxy-2-(2',4',6'-trihydroxyphenyl)benzofuran-3-carboxylic acid
Synonyms
LM ID
LMPK12160052
Formula
C15H10O8
Exact Mass
Calculate m/z
318.03757
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Sphagneticola calendulacea (#1117039)
Magnoliopsida (#3398)
The benzofuran norwedelic acid from Wedelia calendulaceae,
Phytochemistry, 1985

String Representations

InChiKey (Click to copy)
OYMZVRJQIIYPTP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O8/c16-5-1-9(19)13(10(20)2-5)14-12(15(21)22)6-3-7(17)8(18)4-11(6)23-14/h1-4,16-20H,(H,21,22)
SMILES (Click to copy)
C1(O)=CC(O)=C(C2OC3C=C(O)C(O)=CC=3C=2C(O)=O)C(O)=C1

Other Databases

METABOLOMICS ID
FLIIACNM0001
PubChem CID
44260115

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.48
Topological Polar Surface Area 151.59
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 2.33
Molar Refractivity 76.93

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Created at
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Updated at
26th Aug 2024