(2S)-2-Hydroxy-3-butenyl-glucosinolate
PubChem CID: 12309644
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| Compound Synonyms | Progoitrin, Epiprogoitrin, (2S)-2-Hydroxy-3-butenyl-glucosinolate, 19237-18-4, 1-Thio-b-D-glucopyranose 1-[3-hydroxy-N-(sulfooxy)-4-pentenimidate], 9CI |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | C=CCC/C=NOS=O)=O)O))))/SCOCCO))CCC6O))O))O))))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in red cabbage, Brussel sprouts, savoy cabbage, Brassica napus (rape seed) and other Brassica subspecies Progoitrin is a biochemical that is found in some food, which is inactive but after ingestion is converted to goitrin. Goitrin decrease the thyroid hormone production. |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxypent-4-enimidothioate |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H19NO10S2 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | MYHSVHWQEVDFQT-KPKJPENVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[3-hydroxy-N-(sulfooxy)-4-pentenimidate], 9CI, 2-Hydroxy-3-butenyl glucosinolate, 2(R)-2-Hydroxy-3-butenyl glucosinolate, Glucorapiferin, 2(S)-Hydroxy-3-butenylglucosinolate, Epi-progoitrin, Epiglucorapiferin, Epiprogoitrin, Progoitrin, (s)-isomer, 1-Thio-b-D-glucopyranose 1-[3-hydroxy-N-(sulfooxy)-4-pentenimidate], 9ci, {[(e)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxy}sulfonate, {[(e)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene)amino]oxy}sulphonate, {[(e)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene)amino]oxy}sulphonic acid, Progoitrin, (S)-isomer, Progoitrin, monopotassium salt, Progoitrin, progoitrin |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO, COC(C)S/C(C)=N/OS(=O)(=O)O |
| Compound Name | (2S)-2-Hydroxy-3-butenyl-glucosinolate |
| Kingdom | Organic compounds |
| Exact Mass | 389.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.045 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 389.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| 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+ |
| Smiles | C=CC(C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Alkylglucosinolates |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all