| SpectraBase Compound ID | 1EdsPP3fQhy |
|---|---|
| InChI | InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 |
| InChIKey | DLRVVLDZNNYCBX-ABXHMFFYSA-N |
| Mol Weight | 342.3 g/mol |
| Molecular Formula | C12H22O11 |
| Exact Mass | 342.116212 g/mol |
13C Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | 6ShkibbmEow |
|---|---|
| Name | Melibiose |
| Acquisition Mode | SIMULTANEOUS |
| CAS Registry Number | 585-99-9 |
| ChEBI ID | 28053 |
| Comments | 100 mM alpha-D (+) Melibiose monohydrate - vendor: MANN 1152; 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 | C12H22O11 |
| IUPAC Name | (2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol; (2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol; (2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol |
| InChI | InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 |
| InChIKey | DLRVVLDZNNYCBX-ABXHMFFYSA-N |
| KEGG Compound ID | C05402 |
| KEGG Pathways | PATH: map00052 Galactose metabolism |
| PubChem Compound ID | 11458 |
| SMILES | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O |
| Source File Reference | bmse000233 |