3-Methylthiopropyl glucosinolate
PubChem CID: 656545
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| Compound Synonyms | 3-Methylthiopropyl glucosinolate, DTXSID60949683, Glucoiberverin (3-Methylthiopropyl-GS), NS00094467, C08412, C21691, 1-S-[4-(Methylsulfanyl)-N-(sulfooxy)butanimidoyl]-1-thiohexopyranose, .BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-(4-(METHYLTHIO)-N-(SULFOOXY)BUTANIMIDATE), [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 4-methylsulfanyl-N-sulfooxy-butanimidothioate, 4-(methylthio)-N-sulfoxy-thiobutyrimidic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester |
|---|---|
| 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=NOS=O)=O)O))))S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C11H21NO9S3 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | ZCZCVJVUJGULMO-ZHVGPZTNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3-methylthiopropyl-glucosinolate |
| Esol Class | Very soluble |
| Functional Groups | CC(=NOS(=O)(=O)O)S[C@@H](C)OC, CO, CSC |
| Compound Name | 3-Methylthiopropyl glucosinolate |
| Exact Mass | 407.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.038 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 407.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 |
| Smiles | CSCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279