Heptadec-16-ene-1,2,4-triol
PubChem CID: 158573
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| Compound Synonyms | Avocadene, heptadec-16-ene-1,2,4-triol, 83797-45-9, rac-Avocadene, 16-Heptadecene-1,2,4-triol, KBio3_002077, Spectrum2_000718, Spectrum3_001039, Spectrum4_001176, Spectrum5_001842, BSPBio_002857, KBioGR_001811, SPBio_000935, CHEMBL480091, SCHEMBL1051284, CHEBI:172520, DTXSID001003849, IDA79745, ZAA60708, CCG-40038, LMFA05000639, 1,2,4-trihydroxy-n-heptadeca-16-ene, NCGC00178430-01 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Description | Constituent of avocado (Persea americana). Avocadene is found in avocado and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 206.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NPD5, Q9Y6L6 |
| Iupac Name | heptadec-16-ene-1,2,4-triol |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Molecular Formula | C17H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFEHQWFIOMAGBM-UHFFFAOYSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -3.843 |
| Rotatable Bond Count | 15.0 |
| State | Solid |
| Logd | 3.06 |
| Synonyms | Avocadene |
| Compound Name | Heptadec-16-ene-1,2,4-triol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -3.6626271999999993 |
| Inchi | InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2 |
| Smiles | C=CCCCCCCCCCCCC(CC(CO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Long-chain fatty alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all