Structure Database (LMSD)

Common Name
Nitidulin
Systematic Name
Synonyms
LM ID
LMPK12080023
Status
Active
Exact Mass
Calculate m/z
422.209325
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)
GRHKVSQNMXZXME-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H30O5/c1-16(2)6-5-12-26(3)13-11-20-21(31-26)9-7-17-14-18(15-30-25(17)20)19-8-10-22(29-4)24(28)23(19)27/h6-11,13,18,27-28H,5,12,14-15H2,1-4H3
SMILES (Click to copy)
C12OC(C)(CC/C=C(\C)/C)C=CC=1C1OCC(C3=CC=C(OC)C(O)=C3O)CC=1C=C2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 409.95
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.31
Molar Refractivity 122.44

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Updated at
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