gibberellin A8(1-)
PubChem CID: 52921567
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| Compound Synonyms | gibberellin A8(1-), CHEBI:58594, Q27104842, (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate, 2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C19H23O7- |
| Prediction Swissadme | 1.0 |
| Inchi Key | WZRRJZYYGOOHRC-UQJCXHNCSA-M |
| Fcsp3 | 0.7894736842105263 |
| Logs | -2.846 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.328 |
| Compound Name | gibberellin A8(1-) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 363.144 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 363.144 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 363.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3104932000000007 |
| Inchi | InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 |
| Smiles | C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)[O-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tulipa Gesneriana (Plant) Rel Props:Source_db:cmaup_ingredients