GA15 (closed lactone form)
PubChem CID: 101603105
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| Compound Synonyms | 13744-18-8, GA15 (closed lactone form), (1R,2R,5R,8R,9S,10S,11R)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid, 1alpha,4aalpha-(Carbonyloxymethylene)-1beta-methyl-8-methylenegibbane-10beta-carboxylic acid, Gibbane-1,10-dicarboxylic acid, 4a-(hydroxymethyl)-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-, gibberellin A15 (closed lactone form), gibberellin A15 (lactone form), CHEBI:133339, (1R,4aR,4bR,7R,9aR,10S,10aS)-1-methyl-8-methylidene-14-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5R,8R,9S,10S,11R)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MXCOJKLBLFWFNI-CXXOJBQZSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.113 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.497 |
| Compound Name | GA15 (closed lactone form) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8701288000000007 |
| Inchi | InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)COC2=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients