| SpectraBase Compound ID | 3S2RVjOkqUA |
|---|---|
| InChI | InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-/m0/s1 |
| InChIKey | DFNMSBYEEKBETA-JZLJSYQFSA-N |
| Mol Weight | 566.9 g/mol |
| Molecular Formula | C40H54O2 |
| Exact Mass | 566.412381 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 5tRCJIrcFHh |
|---|---|
| Name | .beta.,.beta.-Caroten-4-one, 3-hydroxy-, (3S)- |
| CAS Registry Number | 72843-12-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C40H54O2 |
| InChI | InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-/m0/s1 |
| InChIKey | DFNMSBYEEKBETA-JZLJSYQFSA-N |
| Molecular Weight | 566.870 g/mol |
| SMILES | O[C@]1(CC(C(=C(C1=O)C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C1=C(CCCC1(C)C)C)C)C)C)C)(C)C)[H] |
| SPLASH | splash10-066u-9710040000-e85b6645b099cf3be430 |
| Source of Spectrum | H-64-2479-0 |
| Synonyms | (3S)-3-hydroxy-.beta.,.beta.-caroten-4-one (3S)-3-hydroxy-.beta.,.beta.-carotin-4-one (3S)-3-hydroxy-beta,.beta.-caroten-4-one (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1-cyclohex-2-enone (6S)-2,4,4-trimethyl-6-oxidanyl-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 |
| Wiley ID | 1407397 |