7-Angelylretronecine
PubChem CID: 6440943
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| Compound Synonyms | 7-Angelylretronecine, 6029-82-9, 7-Angeloylretronecine, CCRIS 4337, UNII-9B793GX6WI, 9B793GX6WI, O-7-ANGELYLRETRONECINE, [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate, RETRONECINE, 1-ANGELATE, DTXSID70209043, RETRONECINE, 7-(2-METHYLCROTONATE), (Z)-, (+)-(7R,8R)-1-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-3H-PYRROLIZINYL (Z)-2-METHYLBUT-2-ENOATE, 7-ANGELOYLRETRONECINE, 2-BUTENOIC ACID, 2-METHYL-, (1R,7AR)-2,3,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-1H-PYRROLIZIN-1-YL ESTER, (2Z)-, 2-BUTENOIC ACID, 2-METHYL-, 2,3,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.(Z),7A.BETA.))-, ((1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl) (Z)-2-methylbut-2-enoate, DTXCID90131534, AKOS040761240, FS-6722, CS-0202830, Q27272305, 2-BUTENOIC ACID, 2-METHYL-, 2,3,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-1H-PYRROLIZIN-1-YL ESTER, (1R-(1ALPHA(Z),7ABETA))- |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C13H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYGYPIIOOQNWBU-BTRLNGJCSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.056 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.361 |
| Compound Name | 7-Angelylretronecine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 237.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8599033999999997 |
| Inchi | InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients