Methyl cholate, 3TMS derivative

• Formula: C₃₄H₆₆O₅Si₃
• Molecular weight: 639.1413
• IUPAC Standard InChI: InChI=1S/C34H66O5Si3/c1-23(14-17-31(35)36-4)26-15-16-27-32-28(22-30(34(26,27)3)39-42(11,12)13)33(2)19-18-25(37-40(5,6)7)20-24(33)21-29(32)38-41(8,9)10/h23-30,32H,14-22H2,1-13H3/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m0/s1 Copy

  
• IUPAC Standard InChIKey: DQKFOBXAKZGIPX-VBGMGSDVSA-N Copy
• CAS Registry Number: 6818-43-5
• Chemical structure:
  This structure is also available as a 2d Mol file
• Species with the same structure:
  • Cholanic acid, 3α,7α,12α-trihydroxy, Me-TMS
• Stereoisomers:
  • 3α,7α,12β-Trihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
  • 3α,7β,12β-Trihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
  • 3α,7β,12α-Trihydroxy-5β-cholanoic acid, MeTMS
  • 3α,7β,12α-Trihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
  • 3α,12α-Dihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
  • Methyl 3-β,7-α,12-α-trihydroxy-5-βcholanoate, TMS
  • 5α-cholanoate,3α,7α,12α-trihydroxy, methyl ester-trimethylsilyl ether
  • 5β-cholanoate,3α,7α,12α-trihydroxy, methyl ester-trimethylsilyl ether
  • allo-Cholanic acid, 3α,7α,12α-trihydroxy, Me-TMS
  • allo-Cholanic acid, 3α,7α,12β-trihydroxy, Me-TMS
  • allo-Cholanic acid, 3α,7β,12α-trihydroxy, Me-TMS
  • allo-Cholanic acid, 3α,7β,12β-trihydroxy, Me-TMS
  • allo-Cholanic acid, 3β,7α,12α-trihydroxy, Me-TMS
  • allo-Cholanic acid, 3β,7α,12β-trihydroxy, Me-TMS
  • allo-Cholanic acid, 3β,7β,12α-trihydroxy, Me-TMS
  • allo-Cholanic acid, 3β,7β,12β-trihydroxy, Me-TMS
  • Cholanic acid, 3α,7α,12β-trihydroxy, Me-TMS
  • Cholanic acid, 3α,7β,12α-trihydroxy, Me-TMS
  • Cholanic acid, 3α,7β,12β-trihydroxy, Me-TMS
  • Cholanic acid, 3β,7α,12α-trihydroxy, Me-TMS
  • Cholanic acid, 3β,7α,12β-trihydroxy, Me-TMS
  • Cholanic acid, 3β,7β,12α-trihydroxy, Me-TMS
  • Cholanic acid, 3β,7β,12β-trihydroxy, Me-TMS
• Other names: Cholan-24-oic acid, 3,7,12-tris[(trimethylsilyl)oxy]-, methyl ester, (3α,5β,7α,12α)-; 5β-Cholan-24-oic acid, 3α,7α,12α-tris(trimethylsiloxy)-, methyl ester; Methyl 3,7,12-tris[(trimethylsilyl)oxy]cholan-24-oate, (3α,5β,7α,12α)-; 3α,7α,12α-Trihydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether; 3-α,7-α,12-α-Trihydroxy-5-β-cholanoic acid, MeTMS; 5-β-Cholanoic acid, 3-α-7-α12-α-trihydroxy, methyl ester, TMS; Cholic acid, methyl ester, TMS; Cholic acid, trimethylsilyl ether-methyl ester; 3α,7α,12α-trihydroxy-5β-cholestanoic acid, trimethylsilyl ether-methyl ester
• Information on this page:
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Mass spectrum (electron ionization)
• Options:
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Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Normal alkane RI, non-polar column, temperature ramp

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Normal alkane RI, non-polar column, custom temperature program

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References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Batta, Aggarwal, et al., 1995
Batta, A.K.; Aggarwal, S.K.; Tint, G.S.; Batta, M.; Salen, G., Capillary gas-liquid chromatography of 6-hydroxylated bile acids, J. Chromatogr. A, 1995, 704, 1, 228-233, https://doi.org/10.1016/0021-9673(95)00183-N . [all data]

Meng, Reyes, et al., 1997
Meng, L.-J.; Reyes, H.; Palma, J.; Hernandez, I.; Ribalta, J.; Sjövall, J., Profiles of bile acids and progesterone metabolites in the urine and serum of women with intrahepatic cholestasis of pregnancy, J. Hepatol., 1997, 27, 2, 346-357, https://doi.org/10.1016/S0168-8278(97)80181-X . [all data]

Meng and Sjövall, 1997
Meng, L.-J.; Sjövall, J., Method for combined analysis of profiles of conjugated progesterone metabolites and bile acids in serum and urine of pregnant women, J. Chromatogr. B, 1997, 688, 1, 11-26, https://doi.org/10.1016/S0378-4347(97)88051-6 . [all data]

Notes

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• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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