trans-Aconitate
PubChem CID: 5289496
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| Compound Synonyms | trans-aconitate(3-), trans-Aconitate, (E)-prop-1-ene-1,2,3-tricarboxylate, (1E)-prop-1-ene-1,2,3-tricarboxylate, CHEBI:15708, Q27098199 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-prop-1-ene-1,2,3-tricarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C6H3O6-3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTZCVFVGUGFEME-HNQUOIGGSA-K |
| Fcsp3 | 0.1666666666666666 |
| Logs | -0.291 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.563 |
| Compound Name | trans-Aconitate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.993 |
| Formal Charge | -3.0 |
| Monoisotopic Mass | 170.993 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 171.08 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7283207999999997 |
| Inchi | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ |
| Smiles | C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Alpina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hedyotis Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saccharum Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients