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Molecule record

1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

C21H22O9

418.40 g/mol

Loading structure

Molecular properties

Formula
C21H22O9
Molar mass
418.40 g·mol−1
Exact mass
418.1264 Da
11
PubChem CID
9866696

Functional groups

Alcohol
Alkane / alkyl carbon
Aromatic ring
Ether
Ketone
Phenol

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (1S)-1,5-anhydro-1-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol
  • 10-(1,5'-Anhydroglucosyl)aloe-emodin-9-anthrone
  • 10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone
  • 10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone
  • 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one
  • 452311-56-7
  • 8015-61-0
  • 9(10H)-Anthracenone, 10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-
Show all 24 synonyms
  • AI3-19097
  • Alloin
  • Aloin, Cape
  • Aloin, curaco
  • Aloins
  • Aloinum
  • CHEBI:73222
  • CHEMBL497001
  • DTXSID6048755
  • NSC227189
  • NSC407305
  • NSC631263
  • RefChem:27138
  • UNII-W41H6S09F4
  • W41H6S09F4
  • aloin

Structure identifiers

Canonical SMILES
O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
Isomeric SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO
InChI
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1
InChIKey
AFHJQYHRLPMKHU-CGISPIQUSA-N
PubChem CID
9866696

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record