3α,7β,12β-Trihydroxy-5β-cholanoic acid, acetate-methyl ester

• Formula: C₃₁H₄₈O₈
• Molecular weight: 548.7080
• IUPAC Standard InChI: InChI=1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17?,21-,22+,23?,24?,25?,26-,27+,29?,30?,31?/m1/s1 Copy

  
• IUPAC Standard InChIKey: VTBGQCBIQJMJJZ-NCDSPDPFSA-N Copy
• Chemical structure:
  This structure is also available as a 2d Mol file
• Stereoisomers:
  • Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3α,5β,7β,12α)-
  • Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3α,5β,7α,12α)-
  • 3α,7α,12β-Trihydroxy-5β-cholanoic acid, acetate-methyl ester
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• Information on this page:
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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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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, Salen, et al., 1997
Batta, A.K.; Salen, G.; Batta, M.; Earnest, D.; Alberts, D., Capillary gas-liquid chromatography of acetate-methyl esters of bile acids, J. Chromatogr. A, 1997, 766, 1-2, 286-291, https://doi.org/10.1016/S0021-9673(96)01016-3 . [all data]

Notes

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