1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate

2.1.2 InChI

InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5-,6-,8-,9+,10-,11+/m1/s1

2.1.3 InChI Key

MYHSVHWQEVDFQT-KBHNZSCUSA-N

2.1.4 Canonical SMILES

C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O

2.1.5 Isomeric SMILES

C=C[C@H](C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Epi-progoitrin

2. Progoitrin

3. Progoitrin, (s)-isomer

4. Progoitrin, Monopotassium Salt

2.2.2 Depositor-Supplied Synonyms

1. Epi-progoitrin

2. (2r)-2-hydroxybut-3-enylglucosinolate

3. Progoitrin

4. Chebi:190717

5. Hy-n10343

6. Cs-0432625

7. Q3406927

8. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1z,3s)-3-hydroxy-n-sulfooxypent-4-enimidothioate

9. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1z,3s)-3-hydroxy-n-sulooxypent-4-enimidothioate

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₉NO₁₀S₂
Molecular Weight	389.4 g/mol
XLogP3	-1.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	389.04503815 g/mol
Monoisotopic Mass	389.04503815 g/mol
Topological Polar Surface Area	220 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	548
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Epiprogoitrin

Epiprogoitrin

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