Structure Database (LMSD)

Common Name
Mirificoumestan hydrate
Systematic Name
3,9-Dihydroxy-8-methoxy-7-(3-hydroxy-3-methylbutyl)coumestan
Synonyms
LM ID
LMPK12090023
Status
Active
Exact Mass
Calculate m/z
384.120905
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)
TUTUMQZQMWKQLL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O7/c1-21(2,25)7-6-12-16-15(9-13(23)18(12)26-3)27-19-11-5-4-10(22)8-14(11)28-20(24)17(16)19/h4-5,8-9,22-23,25H,6-7H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C(CCC(O)(C)C)=C(OC)C(O)=CC=4OC=3C=2C=C1

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 28
Rings 4
Aromatic Rings 4
Rotatable Bonds 4
Van der Waals Molecular Volume 319.23
Topological Polar Surface Area 113.27
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.00
Molar Refractivity 104.88

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Updated at
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