Structure Database (LMSD)

Common Name
Primuletin
Systematic Name
Synonyms
LM ID
LMPK12110099
Formula
C15H10O3
Exact Mass
Calculate m/z
238.062995
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
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/

String Representations

InChiKey (Click to copy)
IYBLVRRCNVHZQJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H
SMILES (Click to copy)
C1=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0141534
CHEBI ID
172638
METABOLOMICS ID
FL3F99NS0003
PubChem CID
68112

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 203.53
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.07
Molar Refractivity 69.69

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Updated at
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