Gibberellin A5
PubChem CID: 5281988
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| Compound Synonyms | Gibberellin A5, 561-56-8, CHEBI:29598, DTXSID40332094, gibberellin 5, (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid, (1R,2R,5S,8S,9S,10R,11R)-5-Hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid, 7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid, gibberellic acid 5, 2,3-dehydro GA20, (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.1(5,8).0(1,10).0(2,8))heptadec-12-ene-9-carboxylic acid, (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.15,8.01,10.02,8)heptadec-12-ene-9-carboxylic acid, SCHEMBL2304063, DTXCID90283188, HY-N9418, CS-0163640, GA5, gibb-2-ene-1,10-dicarboxylic acid, 4a,7-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,4a?alpha,4bbeta,10beta)-, Q27110166, (1 alpha,4a alpha,4b beta,10 beta)-4a,7-Dihydroxy-1-methyl-8-methylenegibb-2-ene-1,10-dicarboxylic acid,1,4a-Lactone |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | Theasaponin a5, also known as ga5, is a member of the class of compounds known as c19-gibberellin 6-carboxylic acids. C19-gibberellin 6-carboxylic acids are c19-gibberellins with a carboxyl group at the 6-position. Thus, theasaponin a5 is considered to be an isoprenoid lipid molecule. Theasaponin a5 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Theasaponin a5 can be found in tea, which makes theasaponin a5 a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOWHLBOPCIHIHW-KQBHUUJHSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.401 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.283 |
| Synonyms | (+)-Theasaponin A5 |
| Compound Name | Gibberellin A5 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3407064 |
| Inchi | InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 |
| Smiles | C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prunus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients