CID 22833654
PubChem CID: 22833654
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R)-2,6,6-trimethyl-4-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | -0.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C16H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMHJCSAICLADIN-VKSCUUAMSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.529 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 0.751 |
| Compound Name | CID 22833654 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -1.3093373999999998 |
| Inchi | InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12?,13+,14?,15-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O[C@H]2C([C@H](C([C@H](O2)CO)O)O)O)(C)C)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | O-glycosyl compounds |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients