Pent-4-enylglucosinolate
PubChem CID: 20843343
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| Compound Synonyms | pent-4-enylglucosinolate, glucobrassicanapin(1-), [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhex-5-enylideneamino] sulfate, CHEBI:5397, 1-S-[(1Z)-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhex-5-enylideneamino] sulfate |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C12H20NO9S2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMJFVIGTHMOGNZ-AHMUMSBHSA-M |
| Fcsp3 | 0.75 |
| Logs | -0.734 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.888 |
| Compound Name | Pent-4-enylglucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.058 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 386.058 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3835288000000003 |
| 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)/p-1/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 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients