Glucobrassicanapin
PubChem CID: 5485207
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Glucobrassicanapin, 4-Pentenyl glucosinolate, CHEBI:79318, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyhex-5-enimidothioate, 4-Pentenylglucosinolate, 19041-10-2, 1-S-[(1Z)-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose, 1-S-((1Z)-N-(sulfooxy)hex-5-enimidoyl)-1-thio-beta-D-glucopyranose, (((e)-(1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl)hex-5-en-1-ylidene)amino)oxy)sulfonate, (((e)-(1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulphanyl)hex-5-en-1-ylidene)amino)oxy)sulphonate, (((e)-(1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulphanyl)hex-5-en-1-ylidene)amino)oxy)sulphonic acid, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-N-sulfooxyhex-5-enimidothioate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hex-5-en-1-ylidene)amino]oxy}sulphonate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hex-5-en-1-ylidene)amino]oxy}sulphonic acid, 1-Thio-b-D-glucopyranose 1-(N-(sulfooxy)-5-hexenimidate), 9ci, 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-5-hexenimidate], 9CI, Glucobrassicanapin , HPLC Grade, HY-N12986, CS-1099841, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyhex-5-enimidothioate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | C=CCCC/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 | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;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)-N-sulfooxyhex-5-enimidothioate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H21NO9S2 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMJFVIGTHMOGNZ-AHMUMSBHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 9.0 |
| Synonyms | glucobrassicanapin |
| Esol Class | Very soluble |
| Functional Groups | C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, C=CC, CO |
| Compound Name | Glucobrassicanapin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 387.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.066 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 387.4 |
| 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 |
| Esol | -1.3897784000000002 |
| Inchi | InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1 |
| Smiles | C=CCCC/C(=N/OS(=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 | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all