cis-Rubixanthin
PubChem CID: 6384268
Connections displayed (default: 10).
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| Compound Synonyms | cis-Rubixanthin, Hydroxytorulene, 3-hydroxy-gamma-carotene, 29558-16-5, SCHEMBL2510530, DTXSID801317143, 79-75-4, 4-((1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-3,5,5-trimethylcyclohex-3-enol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 13.2 |
| Is Pains | False |
| Molecular Formula | C40H56O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABTRFGSPYXCGMR-HNNISBQLSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 13.0 |
| Compound Name | cis-Rubixanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.433 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 552.433 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 552.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 10.0 |
| Esol | -10.744799400000002 |
| Inchi | InChI=1S/C40H56O/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/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,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)/CCC=C(C)C)/C)/C |
| Defined Bond Stereocenter Count | 10.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tagetes Patula (Plant) Rel Props:Source_db:cmaup_ingredients