Celaxanthin
PubChem CID: 12302621
Connections displayed (default: 10).
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| Compound Synonyms | Celaxanthin, 472-74-2, SCHEMBL2837078, DTXSID401347368 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 13.3 |
| Molecular Formula | C40H54O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYAZSYBBIFIQJT-DRTFDKPYSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.086 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.401 |
| Compound Name | Celaxanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.417 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.417 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 550.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 11.0 |
| Esol | -10.836100200000002 |
| Inchi | InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ |
| Smiles | CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 11.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients