2,4-Dihydroxyheptadec-16-ynyl acetate
PubChem CID: 3952079
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| Compound Synonyms | Avocadyne 1-acetate, AVOCADYNE ACETATE, 2,4-dihydroxyheptadec-16-ynyl acetate, 2,4-dihydroxyheptadec-16-yn-1-yl acetate, KBio2_007613, Spectrum_000278, Spectrum_001936, 2,4-dihydroxy-HDYAc, SpecPlus_000235, Spectrum2_001721, Spectrum3_001069, Spectrum4_001217, Spectrum5_000066, Spectrum5_001847, Compound NP-014984, BSPBio_002658, KBioGR_001654, KBioSS_000758, KBioSS_002484, SPECTRUM240929, DivK1c_006331, SPBio_001762, SCHEMBL1164203, CHEMBL1396170, KBio1_001275, KBio2_000758, KBio2_002477, KBio2_003326, KBio2_005045, KBio2_005894, KBio3_001878, CHEBI:168762, JAKAZHIACKJNNB-UHFFFAOYSA-N, CCG-38791, LMFA05000644, AKOS040735220, SDCCGMLS-0066533.P001, 1-acetoxy-2,4-dihydroxyheptadec-16-yne, NCGC00095973-01, NCGC00095973-02, NS00097450, 1-acetoxy -2,4-dihydroxy-n-heptadeca-16-yne, SR-05000002586, SR-05000002586-1, 889-210-9 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Description | Constituent of avocado (Persea americana). Avocadyne 1-acetate is found in pomes. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10636, P00352, Q03164, P28482, O75604, P04637, P08684, Q13951, P11473, Q9UBT6, O94782, Q9NUW8, Q9NPD5, Q9Y6L6 |
| Iupac Name | 2,4-dihydroxyheptadec-16-ynyl acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT51, NPT94, NPT282, NPT45, NPT539, NPT109 |
| Xlogp | 4.9 |
| Molecular Formula | C19H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAKAZHIACKJNNB-UHFFFAOYSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -3.832 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.701 |
| Synonyms | Avocadyne 1-acetate |
| Compound Name | 2,4-Dihydroxyheptadec-16-ynyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8699573999999997 |
| Inchi | InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3 |
| Smiles | CC(=O)OCC(CC(CCCCCCCCCCCC#C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all