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3,11-Dihydroxy-12-ketocholanic acid

View entire compound with spectra: 1 NMR

3,11-Dihydroxy-12-ketocholanic acid
SpectraBase Compound ID FpVVweoKpLq
InChI InChI=1S/C24H38O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-21,25,28H,4-12H2,1-3H3,(H,26,27)
InChIKey SEHGSGHDGHQINJ-UHFFFAOYSA-N
Mol Weight 406.6 g/mol
Molecular Formula C24H38O5
Exact Mass 406.271924 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3eNNNsTWl7a
Name 3,11-Dihydroxy-12-ketocholanic acid
Comments Computed using HOSE algorithm
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Exact Mass 406.271924319 u
Formula C24H38O5
InChI InChI=1S/C24H38O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-21,25,28H,4-12H2,1-3H3,(H,26,27)
InChIKey SEHGSGHDGHQINJ-UHFFFAOYSA-N
Molecular Weight 406.563 g/mol
SMILES C1(CCC2(C(C1)CCC1C2C(C(=O)C2(C1CCC2C(CCC(O)=O)C)C)O)C)O