3-α,6-α,7-α,12-α-Tetrahydroxy-5-β-cholanoic acid, MeTMS

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
IUPAC Standard InChIKey: CAHBNWKLPVHQBG-BYEXFCCWSA-N
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
Other names: 3α,6α,7α,12α-Tetrahydroxy-5β-cholanoic acid, trimethylsilyl ether-methyl ester; 5-β-Cholanoic acid, 3-α,6-α,7-α,12-α-tetrahydroxy, methyl ester, TMS; 3α,6α,7α,12α-Tetrahydroxy-5β-cholanoic acid, methyl ester-trimethylsilyl ether
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Options:
- Switch to SI units

Gas Chromatography

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

Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 5 CB	3340.	Batta and Salen, 1999	He, 100. C @ 2. min, 35. K/min; Column length: 25. m; Column diameter: 0.22 mm; T_end: 278. C
Capillary	CP Sil 5 CB	3368.	Batta, Salen, et al., 1997	He, 35. K/min; Column length: 25. m; Column diameter: 0.22 mm; T_start: 100. C; T_end: 278. C
Capillary	CP Sil 5 CB	3340.	Batta, Aggarwal, et al., 1995	He, 100. C @ 2. min, 35. K/min; Column length: 25. m; Column diameter: 0.22 mm; T_end: 278. C

Column type	Active phase	I	Reference	Comment
Capillary	Methyl Silicone	3305.	Meng, Reyes, et al., 1997	Program: not specified
Capillary	Methyl Silicone	3305.	Meng and Sjövall, 1997	25. m/0.32 mm/0.25 μm; Program: 60 0C 30 K/min -> 210 0C (1.5 min) 2.5 K/min -> 320 0C (20 min)

Go To: Top, Gas Chromatography, Notes

Batta and Salen, 1999
Batta, A.K.; Salen, G., Gas chromatography of bile acids, J. Chromatogr. B, 1999, 723, 1-2, 1-16, https://doi.org/10.1016/S0378-4347(98)00528-3 . [all data]

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]

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]

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.