| SpectraBase Compound ID | 967Od0PQV5H |
|---|---|
| InChI | InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 |
| InChIKey | LABSPYBHMPDTEL-LIZSDCNHSA-N |
| Mol Weight | 422.28 g/mol |
| Molecular Formula | C12H23O14P |
| Exact Mass | 422.082542 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | GOm0nRMXW6W |
|---|---|
| Name | trehalose-6-phosphate, 9TMS, 1MEOX |
| Comments | Non-derivatized structure shown; Derivatization type: 9 TMS (mass: 1099.465); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib001072; Note: The molecular formula of the structure shown is C12H23O14P - which differs from the formula reported for the mass spectrum (C40H98NO14PSi9) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C40H98NO14PSi9 |
| InChI | InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 |
| InChIKey | LABSPYBHMPDTEL-LIZSDCNHSA-N |
| Molecular Weight | 422.276 g/mol |
| SMILES | OP(OC[C@@]1([C@]([C@@]([C@]([C@@](O[C@]2(O[C@@]([C@]([C@@]([C@]2(O)[H])(O)[H])(O)[H])(CO)[H])[H])(O1)[H])(O)[H])(O)[H])(O)[H])[H])(O)=O |
| SPLASH | splash10-01dj-0953000000-810c820781c23288e479 |
| Source of Spectrum | FM-2019-1072-0 |
| Synonyms | trehalose 6-phosphate, 9TMS, 1MEOX alpha,alpha'-Trehalose 6-phosphate, 9TMS, 1MEOX CHEBI:18283, 9TMS, 1MEOX alpha,alpha-trehalose 6-phosphate, 9TMS, 1MEOX C00689, 9TMS, 1MEOX [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate, 9TMS, 1MEOX ((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate |
| Wiley ID | 1818730 |