Chemical identity

Deoxynivalenol 3-β-D-Glucoside

CAS 131180-21-7 · C21H30O11

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-12264
PubChem CID71312510
NameDeoxynivalenol 3-β-D-Glucoside
CAS RN131180-21-7
Molecular formulaC21H30O11
Molecular weight458.46 g/mol
IUPAC name(2S,2'R,3'R,5'R,5a'R,6'S,9a'R)-6'-Hydroxy-5a'-(hydroxymethyl)-5',8'-dimethyl-3'-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2',3',4',5',5a',9a'-hexahydrospiro[oxirane-2,10'-[2,5]methanobenzo[b]oxepin]-7'(6'H)-one
InChIKeyPUMXWMGECQIOGB-SMSDQXDJSA-N

02Structure identifiers

2D structurePubChem CID 71312510
Two-dimensional chemical structure of Deoxynivalenol 3-β-D-Glucoside, CAS 131180-21-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aliphatic carbon, has 12 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres12
Unassigned stereocentres0
Ring count5
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO
InChINot listed
Formula from structureC21H30O11
Molecular weight from structure458.46 g/mol

03Stereochemistry

The published structure contains 12 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres12Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4,096Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 131180-21-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 131180-21-7 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Deoxynivalenol

View API and impurity family

Other names

  • Deoxynivalenol 3-glucoside
  • 131180-21-7
  • Deoxynivalenol-3-O-glucoside
  • HKI01R84M9
  • Deoxynivalenol-3beta-glucopyranoside
  • VOMITOXIN 3-GLUCOSIDE
  • DTXSID10891865
  • TRICHOTHEC-9-EN-8-ONE, 12,13-EPOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-7,15-DIHYDROXY-, (3.ALPHA.,7.ALPHA.)-
  • RefChem:585747
  • DTXCID401031286
  • 621-635-5
  • Deoxynivalenol-3-

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources