| SpectraBase Compound ID | 3Dd1WUa4gJQ |
|---|---|
| InChI | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-22,24-27H,7,10-18H2,1-6H3/b9-8+/t20-,21-,22-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | RTLUSWHIKFIQFU-DALQDKCESA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C29H48O |
| Exact Mass | 412.370516 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6vxfhdjHswW |
|---|---|
| Name | stigmasterol, 1TMS |
| Comments | Non-derivatized structure shown; Derivatization type: 1 TMS (mass: 484.41); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000329; Note: The molecular formula of the structure shown is C29H48O - which differs from the formula reported for the mass spectrum (C32H56OSi) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C32H56OSi |
| InChI | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-22,24-27H,7,10-18H2,1-6H3/b9-8+/t20-,21-,22-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | RTLUSWHIKFIQFU-DALQDKCESA-N |
| Molecular Weight | 412.702 g/mol |
| SMILES | C1CC(C[C@]2(CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]3([C@@]12C)[H])C)([C@](C)(\C=C\[C@](C(C)C)(CC)[H])[H])[H])[H])[H])[H])=O |
| SPLASH | splash10-055g-3910000000-018830aae6c3794c5373 |
| Source of Spectrum | FM-2019-329-0 |
| Synonyms | STIGMASTEROL, 1TMS NSC63551, 1TMS 4736-55-4, 1TMS 83-48-7, 1TMS (5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, 1TMS (5R,8R,9S,10S,13R,14S,17R)-17-((2R,5S,E)-5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one |
| Wiley ID | 1818016 |