| SpectraBase Spectrum ID |
9xsz9PGYpQ3 |
| Name |
loganin, 5TMS |
| Alternate Name(s) |
Loganin, 5TMS
Spectrum_001503, 5TMS
SpecPlus_000563, 5TMS
Spectrum2_001637, 5TMS
Spectrum3_001875, 5TMS
Spectrum4_001914, 5TMS
Methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate, 5TMS
Methyl (1S,4aS,6S,7R,7aS)-7-methyl-6-((trimethylsilyl)oxy)-1-(((2S,3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Comments |
Derivatization type: 5 TMS (mass: 750.35); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000791; Note: The molecular formula of the structure shown is C17H26O10 - which differs from the formula reported for the mass spectrum (C32H66O10Si5) |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C32H66O10Si5 |
| InChI |
InChI=1S/C32H66O10Si5/c1-21-24(39-44(6,7)8)18-22-23(30(33)34-2)19-35-31(26(21)22)38-32-29(42-47(15,16)17)28(41-46(12,13)14)27(40-45(9,10)11)25(37-32)20-36-43(3,4)5/h19,21-22,24-29,31-32H,18,20H2,1-17H3/t21-,22+,24-,25+,26+,27+,28-,29+,31-,32-/m0/s1 |
| InChIKey |
ULVGMKXPTJYUIP-VDQFKADASA-N |
| Molecular Weight |
751.295 g/mol |
| SMILES |
C[C@]1([C@](C[C@@]2(C(=CO[C@]([C@]12[H])(O[C@]1([C@@]([C@]([C@@]([C@@](CO[Si](C)(C)C)(O1)[H])(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])[H])[H])C(=O)OC)[H])(O[Si](C)(C)C)[H])[H] |
| SPLASH |
splash10-0i0s-0921000000-3ecd1bbb8a6b75062c7c |
| Source of Spectrum |
FM-2019-791-0 |
| Wiley ID |
1818465 |
