| SpectraBase Compound ID | F5KXVl4MuEJ |
|---|---|
| InChI | InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(34)37-24-26-27-21-22-32(27,4)28-23-31(2,3)25-33(28,36)30(26)35/h12-13,28,36H,5-11,14-25H2,1-4H3/b13-12-/t28-,32+,33+/m1/s1 |
| InChIKey | JVABFUZCISHUFC-NFGMYSDQSA-N |
| Mol Weight | 514.8 g/mol |
| Molecular Formula | C33H54O4 |
| Exact Mass | 514.40221 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2uVGMmWH5cm |
|---|---|
| Name | Atlanticone A - ester |
| Alternate Name(s) | 7-[(Oleoyl)methyl]-8-oxo-9-hydroxy-3,11,11-trimethyltricyclo[6.3.2.0(2,9).0(3,6)]undecan-6(7)-ene (Z)-9-octadecenoic acid [(4aS,7aR,7bR)-4a-hydroxy-6,6,7b-trimethyl-4-oxo-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-3-yl]methyl ester [(4aS,7aR,7bR)-4a-hydroxy-6,6,7b-trimethyl-4-oxo-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-3-yl]methyl (Z)-octadec-9-enoate [(4aS,7aR,7bR)-6,6,7b-trimethyl-4a-oxidanyl-4-oxidanylidene-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-3-yl]methyl (Z)-octadec-9-enoate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H54O4 |
| InChI | InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(34)37-24-26-27-21-22-32(27,4)28-23-31(2,3)25-33(28,36)30(26)35/h12-13,28,36H,5-11,14-25H2,1-4H3/b13-12-/t28-,32+,33+/m1/s1 |
| InChIKey | JVABFUZCISHUFC-NFGMYSDQSA-N |
| Molecular Weight | 514.791 g/mol |
| SMILES | O[C@@]12C(C(COC(=O)CCCCCCC\C=C/CCCCCCCC)=C3[C@@]([C@]2(CC(C1)(C)C)[H])(CC3)C)=O |
| SPLASH | splash10-0aou-9440000000-e4f07416d67e8ae48c4c |
| Source of Spectrum | K1-2002-992-1 |
| Wiley ID | 871966 |