Identitet

Sinigrin

Inte angivet · C10H17NO9S2

01Identitet

Lazychem IDLC-83669
CAS RNInte angivet
PubChem CID6911854
Molecular formulaC10H17NO9S2
Molecular weight359.4 g/mol
IUPAC name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate
InChIKeyPHZOWSSBXJXFOR-PTGZALFTSA-N

02Struktur och stereokemi

2D structurePubChem CID 6911854
Two-dimensional chemical structure of Sinigrin
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aliphatic carbon, has 5 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres5
Ring count1
Secondary amines0
Tertiary amines0
SMILESC=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChIInte angivet

03Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before 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.

04Status i Indien

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Namn och relationer

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Inte angivet

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      06Källor