Gallicynoic Acid B
PubChem CID: 24800193
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| Compound Synonyms | Gallicynoic Acid B, (Z,8S,11R)-8,11-dihydroxypentadec-6-en-9-ynoic acid, Gallicynoate b, CHEBI:202481, 8,11-dihydroxypentadeca-6Z-en-9-ynoic acid, (6Z,8S,11R)-8,11-Dihydroxypentadec-6-en-9-ynoate, 1012860-87-5 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (Z,8S,11R)-8,11-dihydroxypentadec-6-en-9-ynoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USYGFJALDRCDGW-CHOOUNKSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.817 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.625 |
| Compound Name | Gallicynoic Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2390885999999988 |
| Inchi | InChI=1S/C15H24O4/c1-2-3-8-13(16)11-12-14(17)9-6-4-5-7-10-15(18)19/h6,9,13-14,16-17H,2-5,7-8,10H2,1H3,(H,18,19)/b9-6-/t13-,14+/m1/s1 |
| Smiles | CCCC[C@H](C#C[C@H](/C=C\CCCCC(=O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients