Lutein Zeaxanthin
PubChem CID: 9876812
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| Compound Synonyms | Lutein Zeaxanthin, SCHEMBL99661, XZTAGCFEHSLUCU-KYBOCDQYSA-N |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol, (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C80H112O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZTAGCFEHSLUCU-KYBOCDQYSA-N |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 20.0 |
| Compound Name | Lutein Zeaxanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1136.86 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1136.86 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 1137.7 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 18.0 |
| Esol | -19.37748639999999 |
| Inchi | InChI=1S/2C40H56O2/c2*1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3, 11-25,35-37,41-42H,26-28H2,1-10H3/b2*12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-, 35-,36+,37-/m10/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@H]2C(C[C@H](C=C2C)O)(C)C)\C)\C)/C)/C.CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C |
| Defined Bond Stereocenter Count | 18.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients