Glucoibarin
PubChem CID: 124079390
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| Compound Synonyms | glucoibarin, CHEBI:132553, 7-(methylsulfinyl)heptyl glucosinolic acid, 1-S-[8-(methanesulfinyl)-N-(sulfooxy)octanimidoyl]-1-thio-beta-D-glucopyranose, 112572-51-7, 1-S-(8-(methanesulfinyl)-N-(sulfooxy)octanimidoyl)-1-thio-beta-D-glucopyranose, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 8-methylsulfinyl-N-sulfooxyoctanimidothioate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-methylsulfinyl-N-sulfooxyoctanimidothioate, 7-(methylsulfinyl)heptyl glucosinolate, 7-(Methylsulphinyl)heptyl glucosinolate, 7-(Methylsulphinyl)heptyl glucosinolic acid, Q59571113 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-methylsulfinyl-N-sulfooxyoctanimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C15H29NO10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQZALQLZOQQFGM-MMLSCURJSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Glucoibarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 479.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 479.095 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 479.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5585890000000004 |
| Inchi | InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/t10-,12-,13+,14-,15+,28?/m1/s1 |
| Smiles | CS(=O)CCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients