Progoitrin
PubChem CID: 5281139
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| Compound Synonyms | Progoitrin, Glucorapiferin, 585-95-5, 2(R)-Hydroxy-3-butenyl glucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate, (R)-PROGOITRIN, S27T66W417, 2(R)-2-Hydroxy-3-butenyl glucosinolate, CHEBI:79352, epi-Progoitrin, .BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-((3R)-3-HYDROXY-N-(SULFOOXY)-4-PENTENIMIDATE), 1-S-[(3R)-3-hydroxy-N-(sulfooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose, beta-D-Glucopyranose, 1-thio-, 1-((3R)-3-hydroxy-N-(sulfooxy)-4-pentenimidate, beta-D-Glucopyranose, 1-thio-, 1-(3-hydroxy-N-(sulfooxy)-4-pentenimidate), (R)-, Glucopyranose, 1-thio-, 1-((R)-3-hydroxy-4-pentenohydroximate) NO-(hydrogen sulfate), beta-D-, UNII-S27T66W417, 1-S-((3R)-3-hydroxy-N-(sulfooxy)pent-4-enimidoyl)-1-thio-beta-D-glucopyranose, C11H19NO10S2, (2R)-2-Hydroxybut-3-enylglucosinolate, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate, (R)-2-hydroxy-but3-enyl-glucosinolate, DTXSID20974057, 2-hydroxy-3-butenyl glucosinolate, PRO, Progoitrin ((2R)-Hydroxybut-3-enyl-GS), NS00094463, C08425, Q27288480, 1-S-[3-Hydroxy-N-(sulfooxy)pent-4-enimidoyl]-1-thiohexopyranose, BETA-D-GLUCOPYRANOSE, 1-THIO-, 1-((3R)-3-HYDROXY-N-(SULFOOXY)-4-PENTENIMIDATE), [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (3R)-3-hydroxy-N-sulfooxy-pent-4-enimidothioate |
|---|---|
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Is Pains | False |
| Molecular Formula | C11H19NO10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYHSVHWQEVDFQT-ILPXZUKPSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Progoitrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 389.045 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 389.045 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 389.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.5419048000000006 |
| 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)/t5-,6+,8+,9-,10+,11-/m0/s1 |
| Smiles | C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all