| SpectraBase Compound ID | Eqzf7RlRIgN |
|---|---|
| InChI | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 |
| InChIKey | DNVPQKQSNYMLRS-APGDWVJJSA-N |
| Mol Weight | 396.7 g/mol |
| Molecular Formula | C28H44O |
| Exact Mass | 396.339216 g/mol |
13C Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | DaHFLx81ItX |
|---|---|
| Name | Ergosterol |
| Acquisition Mode | SIMULTANEOUS |
| CAS Registry Number | 57-87-4 |
| ChEBI ID | 16933 |
| Comments | Saturated Ergosterol - Sigma-Aldrich Solvent CDCl3, temperature 298 K |
| Copyright | Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source | Madison Metabolomics Consortium |
| Formula | C28 H44 O |
| IUPAC Name | (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol; (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| InChI | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 |
| InChIKey | DNVPQKQSNYMLRS-APGDWVJJSA-N |
| KEGG Compound ID | C01694 |
| KEGG Pathways | PATH: ko00100 Biosynthesis of steroids |
| PubChem Compound ID | 444679 |
| SMILES | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C; CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Source File Reference | bmse000494 |