| SpectraBase Compound ID | 5hBWwlV4gzV |
|---|---|
| InChI | InChI=1S/C21H36O7/c1-12-5-7-13(8-6-12)21(4)10-9-15(20(2,3)28-21)27-19-18(25)17(24)16(23)14(11-22)26-19/h5,7,12-19,22-25H,6,8-11H2,1-4H3/t12?,13-,14-,15+,16-,17+,18-,19?,21+/m1/s1 |
| InChIKey | NKGYYNIHSIDRTG-OKXQZBLESA-N |
| Mol Weight | 400.5 g/mol |
| Molecular Formula | C21H36O7 |
| Exact Mass | 400.246103 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3T2b0GskZkJ |
|---|---|
| Name | Bisabolol oxide A .beta.-D-glucoside |
| Appearance | white solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H36O7 |
| InChI | InChI=1S/C21H36O7/c1-12-5-7-13(8-6-12)21(4)10-9-15(20(2,3)28-21)27-19-18(25)17(24)16(23)14(11-22)26-19/h5,7,12-19,22-25H,6,8-11H2,1-4H3/t12?,13-,14-,15+,16-,17+,18-,19?,21+/m1/s1 |
| InChIKey | NKGYYNIHSIDRTG-OKXQZBLESA-N |
| Instrument Name | Agilent 7890AGC-5975C |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np4003349 |
| Molecular Weight | 400.512 g/mol |
| Optical Rotation | [a]D20 = +2.1 (c 0.76, MeOH) |
| Reported Formula | C21H36O7 |
| SMILES | OC[C@]1(OC([C@@]([C@]([C@@]1(O)[H])(O)[H])(O)[H])O[C@]1(CC[C@@]([C@]2(CCC(C=C2)C)[H])(OC1(C)C)C)[H])[H] |
| SPLASH | splash10-0pb9-3901000000-ffaa563a4f06c31871e2 |
| Source of Spectrum | G4-76-SM35-4 |
| Wiley ID | 1865648 |