Structure Database (LMSD)

Common Name
Datiscetin
Systematic Name
Synonyms
LM ID
LMPK12111622
Formula
C15H10O6
Exact Mass
Calculate m/z
286.04774
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
WCNLFPKXBGWWDS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
SMILES (Click to copy)
C1(O)=CC2OC(C3C(O)=CC=CC=3)=C(O)C(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

KEGG ID
C10036
CHEBI ID
75107
METABOLOMICS ID
FL5FA8NS0001
PubChem CID
5281610
PDB ID
CC6
GuidePharm ID
12440

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 229.90
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.18
Molar Refractivity 74.69

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Updated at
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