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Inositol
SpectraBase Compound ID 1wiFEif8IUn
InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N
Mol Weight 180.16 g/mol
Molecular Formula C6H12O6
Exact Mass 180.063388 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID LGP1KCJ2Zgt
Name myo-Inositol
Acquisition Mode SIMULTANEOUS
CAS Registry Number 53319-35-0 87-89-8
ChEBI ID 17268
Comments 100 mM myo-inositol - vendor: Sigma i5125; 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 C6H12O6
IUPAC Name cyclohexane-1,2,3,4,5,6-hexol
InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N
KEGG Compound ID C00137
KEGG Pathways PATH: map00031 Inositol metabolism PATH: map00052 Galactose metabolism PATH: map00521 Streptomycin biosynthesis PATH: map00562 Inositol phosphate metabolism PATH: map04070 Phosphatidylinositol signaling system
PubChem Compound ID 892
SMILES C1(C(C(C(C(C1O)O)O)O)O)O
Source File Reference bmse000102