Parasiloxanthin
PubChem CID: 16061229
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| Compound Synonyms | Parasiloxanthin, Parasiloxanthin-, QK9M8U8YHU, 62994-48-3, UNII-QK9M8U8YHU, (3R,3'R)-7,8-dihydro-beta,beta-carotene-3,3'-diol, Parasiloxanthin/ 7,8-Dihydrozeaxanthin, (1R)-4-((3E,5E,7E,9E,11E,13E,15E,17E)-18-((4R)-4-Hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15,17-octaenyl)-3,5,5-trimethyl-cyclohex-3-en-1-ol, beta,beta-Carotene-3,3'-diol, 7,8-dihydro-, (3R,3'R)-, 7,8-Dihydrozeaxanthin, CHEBI:132452, DTXSID201317119, LMPR01070092, 7,8-Dihydro-beta,beta-carotene-3,3'-diol, Q63396440, (3R,3'R)-7,8-DIHYDRO-.BETA.,.BETA.-CAROTENE-3,3'-DIOL, .BETA.,.BETA.-CAROTENE-3,3'-DIOL, 7,8-DIHYDRO-, (3R,3'R)-, (1R)-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R)-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 10.9 |
| Molecular Formula | C40H58O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAYHYNGKERKFHJ-DRCJTWAYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.418 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.232 |
| Compound Name | Parasiloxanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.444 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 570.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -9.4953924 |
| Inchi | InChI=1S/C40H58O2/c1-29(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/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)CC/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 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 8.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Collinus (Plant) Rel Props:Source_db:cmaup_ingredients