Structure Database (LMSD)

Common Name
Okanin
Systematic Name
Synonyms
LM ID
LMPK12120181
Status
Active
Exact Mass
Calculate m/z
288.06339
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
GSBNFGRTUCCBTK-DAFODLJHSA-N
InChi (Click to copy)
InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+
SMILES (Click to copy)
C1(O)=CC=C(C(=O)/C=C/C2C=CC(O)=C(O)C=2)C(O)=C1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Coreopsis tinctoria (#41554)
Magnoliopsida (#3398)
Anthochlor Pigments of Coreopsis tinctoria,
J. Am. Chem. Soc., 1957

Other Databases

Wikipedia
KEGG ID
CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 253.16
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 2.11
Molar Refractivity 74.57

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Created at
-
Updated at
15th Apr 2021