[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 4-methylsulfanyl-N-sulfooxy-butanimidothioate
Basic information
- CAS
26888-03-9- Standard SMILES
CSCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
ZCZCVJVUJGULMO-ZHVGPZTNSA-N- Molecular formula
- C11H21NO9S3
- Average molar mass
- 407.5 g/mol
- Monoisotopic mass
- 407.03784477
Names & identifiers
- Preferred name
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 4-methylsulfanyl-N-sulfooxy-butanimidothioate
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate
Names & synonyms
3-Methylthiopropyl glucosinolateSCHEMBL30478432DTXSID60949683Glucoiberverin (3-Methylthiopropyl-GS)NS00094467C08412C216911-S-[4-(Methylsulfanyl)-N-(sulfooxy)butanimidoyl]-1-thiohexopyranose.BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-(4-(METHYLTHIO)-N-(SULFOOXY)BUTANIMIDATE)1-S-[4-(methylsulfanyl)-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 4-methylsulfanyl-N-sulfooxy-butanimidothioate4-(methylthio)-N-sulfoxy-thiobutyrimidic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
Database identifiers
- CAS
26888-03-9- PubChem CID
- 656545
- DTXSID
DTXSID60949683- UNII
- 5TAV30MLR4
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 225 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 509
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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