Structure Database (LMSD)

Common Name
Piceid
Systematic Name
Synonyms
  • Polydatin
  • 3,4,5-Trihydroxystilbene-3-beta-monoglucoside
LM ID
LMPK13090012
Formula
C20H22O8
Exact Mass
Calculate m/z
390.13147
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

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

Other Databases

Wikipedia
Piceid
KEGG ID
C10275
HMDB ID
HMDB0030564
CHEBI ID
8198
PubChem CID
5281718
Cayman ID
13932

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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