| SpectraBase Compound ID | AYyICKyttYE |
|---|---|
| InChI | InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 |
| InChIKey | MUPFEKGTMRGPLJ-ZQSKZDJDSA-N |
| Mol Weight | 504.4 g/mol |
| Molecular Formula | C18H32O16 |
| Exact Mass | 504.169035 g/mol |
13C Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | 4Wzyb6L60gs |
|---|---|
| Name | Raffinose |
| Acquisition Mode | SIMULTANEOUS |
| CAS Registry Number | 512-69-6 |
| ChEBI ID | 16634 |
| Comments | 100 mM raffinose hydrate - vendor: Eastman Kodak 2425; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz (Data collected by Madison Metabolomics Consortium) |
| Copyright | Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source | Madison Metabolomics Consortium |
| Formula | C18 H32 O16 |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol |
| InChI | InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 |
| InChIKey | MUPFEKGTMRGPLJ-ZQSKZDJDSA-N |
| KEGG Compound ID | C00492 |
| KEGG Pathways | PATH: map00052 Galactose metabolism |
| PubChem Compound ID | 439242 |
| SMILES | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O |
| Source File Reference | bmse000221 |