| SpectraBase Compound ID | GqBj7RpKT3K |
|---|---|
| InChI | InChI=1S/C27H44O3/c1-18(2)9-8-10-19(3)21-12-13-22-20(17-25(29)30)23(14-16-26(21,22)4)27(5)15-7-6-11-24(27)28/h6,11,18-23H,7-10,12-17H2,1-5H3,(H,29,30)/t19-,20+,21-,22+,23+,26-,27-/m1/s1 |
| InChIKey | MVTQQYLVQMUYMS-VHHOZFFRSA-N |
| Mol Weight | 416.6 g/mol |
| Molecular Formula | C27H44O3 |
| Exact Mass | 416.329045 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IbvWABmt8XA |
|---|---|
| Name | 5,6-Seco-5-oxo-3,4-cholesten-6-oic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H44O3 |
| InChI | InChI=1S/C27H44O3/c1-18(2)9-8-10-19(3)21-12-13-22-20(17-25(29)30)23(14-16-26(21,22)4)27(5)15-7-6-11-24(27)28/h6,11,18-23H,7-10,12-17H2,1-5H3,(H,29,30)/t19-,20+,21-,22+,23+,26-,27-/m1/s1 |
| InChIKey | MVTQQYLVQMUYMS-VHHOZFFRSA-N |
| Molecular Weight | 416.646 g/mol |
| SMILES | OC(C[C@]1([C@]2([C@@]([C@](CC2)([C@@](CCCC(C)C)(C)[H])[H])(CC[C@@]1([C@@]1(C(C=CCC1)=O)C)[H])C)[H])[H])=O |
| SPLASH | splash10-03ea-0859200000-d91b38839e00cbcfd695 |
| Source of Spectrum | F2-44-844-7 |
| Synonyms | 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxo-1-cyclohex-3-enyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid 2-[(1R,3aS,4S,5S,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-5-[(1R)-1-methyl-2-oxo-cyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxidanylidene-cyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanoic acid |
| Wiley ID | 1639150 |