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
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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)

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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]

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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