Echinenone
PubChem CID: 5281236
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| Compound Synonyms | Echinenone, 432-68-8, beta,beta-Caroten-4-one, all-trans-Echinenone, aphanin, myoxanthin, LJ5IO02MNQ, Echinenone/ (Myxoxanthin), .beta.,.beta.-Caroten-4-one, 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one, Echinenone (Technical Grade), 4-oxo-beta-carotene, UNII-LJ5IO02MNQ, ss,ss-Caroten-4-one, Myxoxanthine, all-trans-Echinenone, Myxoxanthine, Echinenon, EINECS 207-083-4, b,b-Caroten-4-one, 4-keto-beta-carotene, Echinenone, all-trans-, ECHINENONE [MI], .BETA.-ECHINENONE, Compound TNP-004859, SCHEMBL114770, CHEBI:4746, 4-OXO-.BETA.-CAROTENE, 4-KETO-.BETA.-CAROTENE, DTXSID101026555, Echinenone, >=95.0% (HPLC), .beta.-Caroten-4-one, all-trans-, LMPR01070060, AKOS040734904, FE57771, NS00043351, C08592, ECHINENONE (CONSTITUENT OF SPIRULINA) [DSC], Q1280339, 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one, 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5,7,9,11,13,15,17-octadecanonaenyl]-, (all-E)- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 12.5 |
| Molecular Formula | C40H54O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXNWZXMBUKUYMD-QQGJMDNJSA-N |
| Fcsp3 | 0.425 |
| Logs | -4.785 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.078 |
| Compound Name | Echinenone |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -10.464100200000003 |
| Inchi | InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ |
| Smiles | CC1=C(C(CCC1)(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)CCC2(C)C)C)/C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients