Structure Database (LMSD)

Common Name
(+)-Tephrosone
Systematic Name
3-Phenyl-1-[(3S,3aS,8aR)-2,3,3a,8a-tetrahydro-3,4-dihydroxy-2,2-dimethylfuro[2,3-b]benzofuran-5-yl]-2-propen-1-one
Synonyms
LM ID
LMPK12120208
Status
Active
Exact Mass
Calculate m/z
352.131075
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)
BIKNREOOENVYGF-ZLMOQVSZSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1
SMILES (Click to copy)
C12O[C@]3([H])OC(C)(C)[C@@H](O)[C@]3([H])C=1C(O)=C(C(/C=C/C1C=CC=CC=1)=O)C=C2

References

Taxonomy Information

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

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 323.45
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.12
Molar Refractivity 97.78

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Updated at
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