Structure Database (LMSD)

O OH OH OH OH O OH O O
Common Name
1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone
Systematic Name
1-hydroxy-2-(β-D-glucopyranosyloxy)-9,10-anthraquinone
Synonyms
  • 1,2-dihydroxy-9,10-anthraquinone 2-O-beta-D-glucopyranoside
  • 1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone
  • 1-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside
  • 2-(beta-D-glucopyranosyloxy)-1-hydroxy-9,10-anthracenedione
  • 2-alizarin-beta-D-glucoside
  • alizarin-2-beta-D-glucopyranoside
LM ID
LMFA13010061
Formula
C20H18O9
Exact Mass
Calculate m/z
402.095085
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

String Representations

InChiKey (Click to copy)
LPUCQUKLBVSNAF-UJXPUUNTSA-N
InChi (Click to copy)
InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1
SMILES (Click to copy)
C1C=CC2C(C3C(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=CC=3C(=O)C=2C=1)=O

References

Other Databases

KEGG ID
C04719
CHEBI ID
17770
PubChem CID
11988260

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 341.31
Topological Polar Surface Area 155.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.06
Molar Refractivity 98.86

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Created at
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Updated at
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