(1alpha,3beta,4aalpha,4bbeta,10beta)-3-Hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid
PubChem CID: 25243954
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| Compound Synonyms | gibberellin A110, 202057-27-0, GA110, (1alpha,3beta,4aalpha,4bbeta,10beta)-3-hydroxy-1,4a-dimethyl-8-methylidenegibbane-1,10-dicarboxylic acid, (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid, CHEBI:133478, DTXSID201127093, (1alpha,3beta,4aalpha,4bbeta,10beta)-3-Hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFGDEUSMQMGAFH-MJPABCAUSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1alpha,3beta,4aalpha,4bbeta,10beta)-3-Hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4622218 |
| Inchi | InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](C[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaeis Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients