2-(1,7-Dihydroxytetradeca-4,12-dien-8,10-diyn-6-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 372976
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| Compound Synonyms | Lobetyolin, 2-(1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol, isolobetyol, 129277-38-9, CID 53486204, (2R,3R,4S,5S,6R)-2-(((4E,12E)-1,7-Dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, EFA27738, DB-050292, 2-[(1,7-DIHYDROXYTETRADECA-4,12-DIEN-8,10-DIYN-6-YL)OXY]-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | -0.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acyl glycosides |
| Molecular Formula | C20H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMMUDYVKKPDZHS-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.164 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.605 |
| Synonyms | Isolobetyol |
| Compound Name | 2-(1,7-Dihydroxytetradeca-4,12-dien-8,10-diyn-6-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -1.4171032000000001 |
| Inchi | InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3 |
| Smiles | CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all