secoaggregatalactone A
PubChem CID: 70697773
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| Compound Synonyms | secoaggregatalactone A, CHEBI:66458, DTXSID601196682, Q27135020, Methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]-2-tridecenoate, methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoate, 1058636-11-5 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C17H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEYWPGROMZUINL-QJPKHSJYSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 13.0 |
| Compound Name | secoaggregatalactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 298.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8436226000000002 |
| Inchi | InChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-13-15(17(20)21-3)16(19)14(2)18/h13,16,19H,4-12H2,1-3H3/b15-13+/t16-/m1/s1 |
| Smiles | CCCCCCCCCC/C=C(\[C@@H](C(=O)C)O)/C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients