Indolylmethyl glucosinolate
PubChem CID: 9601691
Connections displayed (default: 10).
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| Compound Synonyms | Glucobrassicin, indolylmethyl glucosinolate, 3-Indolylmethylglucosinolate, DNDNWOWHUWNBCK-LDADJPATSA-N, 1-S-[(1E)-2-(1H-Indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose # |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Description | Constituent of Brassica and Raphanus subspecies, e.g. rape (Brassica napus variety napus) and Brussels sprouts (Brassica oleracea variety gemmifera). Glucobrassicin is found in many foods, some of which are capers, swede, white cabbage, and common cabbage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;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)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -0.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C16H20N2O9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNDNWOWHUWNBCK-LDADJPATSA-N |
| Fcsp3 | 0.4375 |
| Logs | -1.152 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | -0.53 |
| Synonyms | 3-Indolylmethylglucosinolate, Glucobrassicin, Glucobrassicine, indol-3-Ylmethyl glucosinolate |
| Compound Name | Indolylmethyl glucosinolate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.061 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.3315001724137936 |
| Inchi | InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ |
| Smiles | C1=CC=C2C(=C1)C(=CN2)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Campestris (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all