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Glycocholic acid, sodium salt

View entire compound with spectra: 1 NMR

Glycocholic acid, sodium salt
SpectraBase Compound ID 1yLq04R7oj7
InChI InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1
InChIKey OABYVIYXWMZFFJ-UHFFFAOYSA-M
Mol Weight 487.6 g/mol
Molecular Formula C26H42NNaO6
Exact Mass 487.290982 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CthCiquRG4t
Name Glycocholic acid, sodium salt
Comments Computed using HOSE algorithm
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Exact Mass 487.290982350 u
Formula C26H42NNaO6
InChI InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1
InChIKey OABYVIYXWMZFFJ-UHFFFAOYSA-M
Molecular Weight 487.613 g/mol
SMILES OC1CC2CC(CCC2(C2CC(C3(C(CCC3C12)C(CCC(NCC(O[Na])=O)=O)C)C)O)C)O