Chemical identity

Deoxynivalenol 3-Glucuronide

CAS 1000000-13-4 · C21H28O12

01Identity

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

Lazychem IDLC-12263
PubChem CID102202100
NameDeoxynivalenol 3-Glucuronide
CAS RN1000000-13-4
Molecular formulaC21H28O12
Molecular weight472.44 g/mol
IUPAC name(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxyoxane-2-carboxylic acid
InChIKeyGRFAWUZMBBQEMX-IJNZYEPRSA-N

02Structure identifiers

2D structurePubChem CID 102202100
Two-dimensional chemical structure of Deoxynivalenol 3-Glucuronide, CAS 1000000-13-4
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)C(=O)O)O)O)O)C)CO
InChINot listed
Formula from structureC21H28O12
Molecular weight from structure472.44 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 1000000-13-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1000000-13-4 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-glucuronide
  • 1000000-13-4
  • DON-3-glca
  • Vomitoxin 3-glucuronide
  • I0I7J8KVP2
  • UNII-I0I7J8KVP2
  • Deoxynivalenol 3-beta-D-glucuronide
  • DTXSID90891843
  • beta-D-Glucopyranosiduronic acid, (3alpha,7alpha)-12,13-epoxy-7,15-dihydroxy-8-oxotrichothec-9-en-3-yl
  • RefChem:131975
  • DTXCID801031264
  • (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxyoxane-2-carboxylic acid

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