Isobutyl glucosinolate
PubChem CID: 131752367
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| Compound Synonyms | Isobutyl glucosinolate, 1-Thio-b-D-glucoside 1-[3-methyl-N-(sulfooxy)butanimidate], 9CI |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Description | Present in Conringia orientalis (hare's ear mustard) and seeds of Brassica oleracea (cabbage). 2-Methylpropyl glucosinolate is found in many foods, some of which are fats and oils, horseradish, horseradish tree, and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-methyl-N-sulfooxybutanimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -0.5 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C11H21NO9S2 |
| Inchi Key | SKLKAEFXBVWMJP-KPKJPENVSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1-Thio-b-D-glucoside 1-[3-methyl-N-(sulfooxy)butanimidate], 9CI, Isobutyl glucosinolate, 2-Methylpropyl glucosinolic acid, 1-thio-b-D-Glucoside 1-[3-methyl-N-(sulfooxy)butanimidate], 9ci, {[(e)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonate, {[(e)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonate, {[(e)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonic acid |
| Compound Name | Isobutyl glucosinolate |
| Kingdom | Organic compounds |
| Exact Mass | 375.066 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 375.066 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 375.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7+ |
| Smiles | CC(C)C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:fooddb_chem_all