gibberellin A98
PubChem CID: 101997919
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| Compound Synonyms | gibberellin A98, GA98, 95784-14-8, CHEBI:133480, DTXSID601104601, (1R,3S,4aR,4bR,7S,9aS,10S,10aS)-3,7-dihydroxy-1-methyl-8-methylidene-14-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylic acid, Gibbane-1,10-dicarboxylic acid, 3,7-dihydroxy-4a-(hydroxymethyl)-1-methyl-8-methylene-, 1,4a-lactone, (1I+/-,3I(2),4aI+/-,4bI(2),10I(2))- |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,5S,8S,9S,10S,11R,16S)-5,16-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MEKWLWHELUEYHS-VGGMDSHUSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Compound Name | gibberellin A98 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3108164000000007 |
| Inchi | InChI=1S/C20H26O6/c1-10-5-18-8-20(10,25)4-3-12(18)19-7-11(21)6-17(2,16(24)26-9-19)14(19)13(18)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,17-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all