4-Methylthiobutyl glucosinolate
PubChem CID: 6537200
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Glucoerucin, 4-methylthiobutyl glucosinolate, 21973-56-8, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfanyl-N-sulfooxypentanimidothioate, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-5-methylsulfanyl-N-sulfooxypentanimidothioate, SCHEMBL887089, CHEBI:79325, 1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose, 1-Thio-b-D-glucopyranose 1-[5-(methylthio)-N-(sulfooxy)pentanimidate], 9CI, (E)-5-(methylthio)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-ylthio)pentylideneaminooxysulfonic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | CSCCCC/C=N/OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfanyl-N-sulfooxypentanimidothioate |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H23NO9S3 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKUMMDFLKGFCKH-AHMUMSBHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -0.876 |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Logd | -0.88 |
| Synonyms | 4-Methylthiobutyl glucosinolate, 4-Methylthiobutyl glucosinolic acid, 4-(Methylsulfanyl) butyl glucosinolate, 4-(Methylsulfanyl)butyl-glucosinolate, Glucoerusin, Glucoerucin, glucoerucin |
| Esol Class | Very soluble |
| Functional Groups | C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, CO, CSC |
| Compound Name | 4-Methylthiobutyl glucosinolate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.053 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 421.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.4720930000000005 |
| Inchi | InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1 |
| Smiles | CSCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| 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 Oleracea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18715015 - 2. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all