Structure Database (LMSD)

Common Name
Piceid
Systematic Name
Synonyms
  • Polydatin
  • 3,4,5-Trihydroxystilbene-3-beta-monoglucoside
LM ID
LMPK13090012
Status
Active
Exact Mass
Calculate m/z
390.13147
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)
HSTZMXCBWJGKHG-CUYWLFDKSA-N
InChi (Click to copy)
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
SMILES (Click to copy)
C1=C(O)C=C(/C=C/C2=CC=C(O)C=C2)C=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 347.52
Topological Polar Surface Area 141.91
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 2.16
Molar Refractivity 102.59

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Created at
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Updated at
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