Sarranicine
PubChem CID: 6440939
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| Compound Synonyms | Sarracine, Sarranicine, [(1S,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate, Sarracin, 2492-09-3, 136173-25-6, DTXSID201019749, ((1S,7R,8R)-7-((E)-2-methylbut-2-enoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl (Z)-2-(hydroxymethyl)but-2-enoate, 136173-26-7, 2-Butenoic acid, 2-(hydroxymethyl)-, (hexahydro-7-((2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-1-yl)methyl ester, (1S-(1-alpha(Z),7-alpha(Z)-7a-beta))-, NSC 669379, AKOS040735940, (1R,7S,7AR)-7-((((Z)-2-(hydroxymethyl)but-2-enoyl)oxy)methyl)hexahydro-1H-pyrrolizin-1-yl 2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YMUQRQKYYOWGPN-MBQDPZAHSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.202 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.212 |
| Compound Name | Sarranicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 337.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5631792 |
| Inchi | InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5-/t14-,15-,16-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarracenia Flava (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senecio Nemorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients