Structure Database (LMSD)

Common Name
Crombenin
Systematic Name
Synonyms
LM ID
LMPK12130077
Status
Active
Exact Mass
Calculate m/z
332.05322
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)
AZXDUXHNBXWISJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O8/c17-7-2-11(20)13-12(3-7)24-16(15(13)22)14(21)8-4-10(19)9(18)1-6(8)5-23-16/h1-4,14,17-21H,5H2
SMILES (Click to copy)
C12C(=O)C3(OCC4C=C(O)C(O)=CC=4C3O)OC=1C=C(O)C=C2O

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 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 265.96
Topological Polar Surface Area 140.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 1.33
Molar Refractivity 77.49

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Created at
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Updated at
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