Adonixanthin
PubChem CID: 16061189
Connections displayed (default: 10).
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| Compound Synonyms | Adonixanthin, Doradexanthin, 4-Ketozeaxanthin, 4-Keto-zeaxanthin, (3S,3'R)-Adonixanthin, 3,3'-Dihydroxyechinenone, beta-Doradexanthin, All-trans-beta-doradexanthin, PSZ3Q7662U, 4418-73-9, (3S,3'R)-4-Keto-zeaxanthin, UNII-PSZ3Q7662U, Adonixanthin/ 4-Ketozeaxanthin, beta-Caroten-4-one, 3,3'-dihydroxy-, beta,beta-Caroten-4-one, 3,3'-dihydroxy-, (3S,3'R)-, (3S,3'R)-3,3'-Dihydroxy-beta,beta-caroten-4-one, all-trans-adonixanthin, .BETA.-DORADEXANTHIN, SCHEMBL14519499, CHEBI:80217, LMPR01070016, ALL-TRANS-.BETA.-DORADEXANTHIN, 3,3'-dihydroxy-4-keto-beta,beta-carotene, 3,3'-Dihydroxy-beta,beta-carotene-4-one, (3S,3'R)-dihydroxy-4-keto-beta,beta-carotene, .BETA.-CAROTEN-4-ONE, 3,3'-DIHYDROXY-, Q27149334, (3S,3'R)-3,3'-DIHYDROXY-.BETA.,.BETA.-CAROTEN-4-ONE, .BETA.,.BETA.-CAROTEN-4-ONE, 3,3'-DIHYDROXY-, (3S,3'R)- |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S)-6-hydroxy-3-[(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]-2,4,4-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C40H54O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YECXHLPYMXGEBI-ZNQVSPAOSA-N |
| Fcsp3 | 0.425 |
| Logs | -5.123 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.326 |
| Compound Name | Adonixanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.407 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 582.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -9.465487800000002 |
| Inchi | InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/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=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients