3α,6α,7α,12α-Tetrahydroxy-5β-cholanic acid, methyl ester, TMS

• Formula: C₃₇H₇₄O₆Si₄
• Molecular weight: 727.3219
• IUPAC Standard InChI: InChI=1S/C37H74O6Si4/c1-25(17-20-32(38)39-4)27-18-19-28-33-29(24-31(37(27,28)3)41-45(8,9)10)36(2)22-21-26(40-44(5,6)7)23-30(36)34(42-46(11,12)13)35(33)43-47(14,15)16/h25-31,33-35H,17-24H2,1-16H3/t25-,26-,27-,28+,29+,30+,31+,33+,34-,35+,36-,37-/m0/s1 Copy

  
• IUPAC Standard InChIKey: CAHBNWKLPVHQBG-VTIWEATNSA-N Copy
• Chemical structure:
  This structure is also available as a 2d Mol file
• Stereoisomers:
  • 3-α,6-α,7-α,12-α-Tetrahydroxy-5-β-cholanoic acid, MeTMS
  • 3α,6β,7α,12α-Tetrahydroxy-5β-cholanoic acid, trimethylsilyl ether-methyl ester
  • 3α,6β,7β,12α-Tetrahydroxy-5β-cholanoic acid, trimethylsilyl ether-methyl ester
  • 3α,6β,7β,12β-Tetrahydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
  • 3α,6α,7β,12α-Tetrahydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
  • 3α,6β,7α,12β-Tetrahydroxy-5β-cholanoic acid, MeTMS
  • 3-β,6-α,7-α,12-α-Tetrahydroxy-5-β-cholanoic acid, MeTMS
  • 5-α-Cholanoic acid, 3-α-6-α,7-α,12-α-tetrahydroxy, methyl ester, TMS
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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, isothermal

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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.

Lawson and Setchell, 1988
Lawson, A.M.; Setchell, K.D.R., Appendix of GC retention indices. List of retention indices foe methyl ester - trimethylsilyl (Me-TMS) ether derivatives of bile acids, The Bile Acids. Vol. 4, Methods and Applications, 1988, 4, 571-575. [all data]

Notes

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